REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3edw_1_X DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMALPPC HALcQFYVVN SELScQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.316 177.300 0.026 0.000 1.155 26 P CA 0.000 63.110 63.100 0.017 0.000 0.800 26 P CB 0.000 31.708 31.700 0.014 0.000 0.726 27 P HA 0.104 nan 4.420 nan 0.000 0.268 27 P C 0.003 177.348 177.300 0.073 0.000 1.204 27 P CA 0.162 63.291 63.100 0.048 0.000 0.768 27 P CB 0.472 32.191 31.700 0.032 0.000 0.842 28 H N 1.557 120.617 119.070 -0.017 0.000 3.167 28 H HA -0.046 4.510 4.556 -0.001 0.000 0.306 28 H C 1.669 177.003 175.328 0.011 0.000 0.965 28 H CA 1.342 57.361 56.048 -0.048 0.000 1.408 28 H CB 0.686 30.377 29.762 -0.118 0.000 1.406 28 H HN 0.704 nan 8.280 nan 0.000 0.576 29 G N 3.773 112.652 108.800 0.131 0.000 2.470 29 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 29 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 29 G C 1.368 176.544 174.900 0.461 0.000 1.121 29 G CA 0.642 45.898 45.100 0.259 0.000 0.766 29 G HN 0.777 nan 8.290 nan 0.000 0.553 30 E N -0.009 120.582 120.200 0.651 0.000 2.265 30 E HA -0.019 4.330 4.350 -0.001 0.000 0.196 30 E C 2.301 179.125 176.600 0.374 0.000 0.996 30 E CA 0.138 56.890 56.400 0.588 0.000 0.832 30 E CB -0.190 29.737 29.700 0.379 0.000 0.756 30 E HN 0.466 nan 8.360 nan 0.000 0.491 31 L N 0.553 121.919 121.223 0.239 0.000 2.187 31 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 31 L C 2.510 179.451 176.870 0.118 0.000 1.100 31 L CA 1.212 56.129 54.840 0.129 0.000 0.765 31 L CB -0.357 41.748 42.059 0.077 0.000 0.904 31 L HN 0.273 nan 8.230 nan 0.000 0.437 32 Q N -1.039 118.846 119.800 0.143 0.000 2.020 32 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 32 Q C 2.118 178.210 176.000 0.154 0.000 0.982 32 Q CA 2.056 57.908 55.803 0.082 0.000 0.838 32 Q CB -0.379 28.340 28.738 -0.032 0.000 0.899 32 Q HN 0.475 nan 8.270 nan 0.000 0.423 33 Y N 1.431 121.843 120.300 0.188 0.000 2.114 33 Y HA -0.281 4.268 4.550 -0.001 0.000 0.282 33 Y C 1.876 177.844 175.900 0.113 0.000 1.165 33 Y CA 1.590 59.805 58.100 0.191 0.000 1.148 33 Y CB -0.139 38.494 38.460 0.288 0.000 0.972 33 Y HN 0.022 nan 8.280 nan 0.000 0.504 34 L N -0.619 120.612 121.223 0.014 0.000 2.093 34 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 34 L C 2.752 179.558 176.870 -0.106 0.000 1.085 34 L CA 1.129 55.913 54.840 -0.093 0.000 0.755 34 L CB -1.233 40.845 42.059 0.033 0.000 0.904 34 L HN 0.415 nan 8.230 nan 0.000 0.435 35 G N -0.785 107.990 108.800 -0.042 0.000 2.432 35 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 35 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 35 G C 1.540 176.415 174.900 -0.041 0.000 1.135 35 G CA 0.388 45.468 45.100 -0.034 0.000 0.767 35 G HN 0.389 nan 8.290 nan 0.000 0.550 36 Q N -0.467 119.284 119.800 -0.082 0.000 2.083 36 Q HA 0.013 4.352 4.340 -0.001 0.000 0.198 36 Q C 2.644 178.588 176.000 -0.093 0.000 0.969 36 Q CA 0.577 56.339 55.803 -0.067 0.000 0.838 36 Q CB -0.117 28.572 28.738 -0.081 0.000 0.900 36 Q HN 0.343 nan 8.270 nan 0.000 0.436 37 I N 1.095 121.520 120.570 -0.240 0.000 2.118 37 I HA -0.349 3.821 4.170 -0.001 0.000 0.241 37 I C 2.417 178.478 176.117 -0.093 0.000 1.070 37 I CA 1.760 62.936 61.300 -0.207 0.000 1.327 37 I CB -1.260 36.565 38.000 -0.293 0.000 1.034 37 I HN 0.374 nan 8.210 nan 0.000 0.405 38 Q N -0.278 119.482 119.800 -0.067 0.000 2.084 38 Q HA -0.274 4.065 4.340 -0.001 0.000 0.202 38 Q C 2.394 178.394 176.000 0.000 0.000 0.978 38 Q CA 1.848 57.635 55.803 -0.028 0.000 0.844 38 Q CB -0.160 28.567 28.738 -0.017 0.000 0.898 38 Q HN 0.578 nan 8.270 nan 0.000 0.426 39 H N -0.012 119.020 119.070 -0.064 0.000 2.353 39 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 39 H C 1.712 177.014 175.328 -0.044 0.000 1.090 39 H CA 2.122 58.139 56.048 -0.051 0.000 1.327 39 H CB -0.124 29.606 29.762 -0.055 0.000 1.383 39 H HN 0.284 nan 8.280 nan 0.000 0.508 40 I N -0.172 120.336 120.570 -0.104 0.000 2.226 40 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 40 I C 2.259 178.299 176.117 -0.129 0.000 1.100 40 I CA 0.879 62.097 61.300 -0.137 0.000 1.374 40 I CB -0.244 37.721 38.000 -0.058 0.000 1.057 40 I HN 0.262 nan 8.210 nan 0.000 0.413 41 L N 0.207 121.377 121.223 -0.089 0.000 1.989 41 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 41 L C 2.831 179.653 176.870 -0.080 0.000 1.071 41 L CA 1.600 56.401 54.840 -0.065 0.000 0.749 41 L CB -0.630 41.403 42.059 -0.043 0.000 0.890 41 L HN 0.212 nan 8.230 nan 0.000 0.431 42 R N -1.222 119.218 120.500 -0.100 0.000 2.090 42 R HA -0.049 4.291 4.340 -0.001 0.000 0.228 42 R C 1.893 178.109 176.300 -0.140 0.000 1.110 42 R CA 1.434 57.476 56.100 -0.097 0.000 0.973 42 R CB -0.191 30.066 30.300 -0.072 0.000 0.869 42 R HN 0.423 nan 8.270 nan 0.000 0.440 43 C N -1.051 118.094 119.300 -0.258 0.000 3.580 43 C HA 0.286 4.746 4.460 -0.001 0.000 0.337 43 C C 1.272 176.124 174.990 -0.230 0.000 1.412 43 C CA -0.798 58.047 59.018 -0.288 0.000 1.797 43 C CB 0.046 27.476 27.740 -0.516 0.000 2.470 43 C HN 0.452 nan 8.230 nan 0.000 0.691 44 G N 1.126 109.802 108.800 -0.208 0.000 2.559 44 G HA2 0.394 4.354 3.960 -0.001 0.000 0.235 44 G HA3 0.394 4.354 3.960 -0.001 0.000 0.235 44 G C -0.496 174.361 174.900 -0.071 0.000 1.266 44 G CA 0.425 45.457 45.100 -0.112 0.000 0.847 44 G HN 0.175 nan 8.290 nan 0.000 0.583 45 V N 2.526 122.413 119.914 -0.045 0.000 2.715 45 V HA 0.398 4.517 4.120 -0.001 0.000 0.310 45 V C 0.300 176.373 176.094 -0.036 0.000 1.054 45 V CA -1.079 61.199 62.300 -0.036 0.000 0.928 45 V CB 1.883 33.690 31.823 -0.026 0.000 1.007 45 V HN 0.695 nan 8.190 nan 0.000 0.437 46 R N 3.386 123.865 120.500 -0.035 0.000 2.484 46 R HA 0.302 4.642 4.340 -0.001 0.000 0.293 46 R C -0.314 175.961 176.300 -0.042 0.000 1.023 46 R CA 0.138 56.216 56.100 -0.037 0.000 1.037 46 R CB 0.051 30.334 30.300 -0.028 0.000 0.951 46 R HN 0.589 nan 8.270 nan 0.000 0.418 47 K N 2.005 122.371 120.400 -0.056 0.000 2.535 47 K HA 0.163 4.483 4.320 -0.001 0.000 0.251 47 K C -1.379 175.172 176.600 -0.082 0.000 0.942 47 K CA -0.629 55.618 56.287 -0.066 0.000 0.798 47 K CB 1.714 34.171 32.500 -0.072 0.000 1.267 47 K HN 0.353 nan 8.250 nan 0.000 0.434 48 D N 2.811 123.174 120.400 -0.061 0.000 2.304 48 D HA 0.027 4.667 4.640 -0.001 0.000 0.250 48 D C -0.087 176.176 176.300 -0.062 0.000 1.107 48 D CA 0.182 54.154 54.000 -0.048 0.000 0.885 48 D CB 1.340 42.127 40.800 -0.022 0.000 1.192 48 D HN 0.606 nan 8.370 nan 0.000 0.436 49 D N 0.811 121.187 120.400 -0.041 0.000 2.440 49 D HA 0.053 4.693 4.640 -0.001 0.000 0.269 49 D C 1.089 177.396 176.300 0.011 0.000 1.249 49 D CA -0.371 53.614 54.000 -0.027 0.000 1.055 49 D CB 0.726 41.546 40.800 0.033 0.000 1.104 49 D HN 0.127 nan 8.370 nan 0.000 0.561 50 R N -1.563 118.953 120.500 0.028 0.000 2.103 50 R HA -0.135 4.204 4.340 -0.001 0.000 0.242 50 R C 1.928 178.245 176.300 0.027 0.000 1.142 50 R CA 2.300 58.418 56.100 0.030 0.000 0.960 50 R CB -0.613 29.714 30.300 0.044 0.000 0.858 50 R HN 0.772 nan 8.270 nan 0.000 0.439 51 T N -3.633 110.942 114.554 0.034 0.000 3.129 51 T HA 0.166 4.516 4.350 -0.001 0.000 0.251 51 T C 1.239 175.953 174.700 0.023 0.000 1.117 51 T CA 0.566 62.681 62.100 0.025 0.000 1.034 51 T CB 0.698 69.578 68.868 0.020 0.000 0.968 51 T HN 0.440 nan 8.240 nan 0.000 0.526 52 G N 1.106 109.921 108.800 0.025 0.000 2.159 52 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 52 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 52 G C 0.168 175.085 174.900 0.028 0.000 0.977 52 G CA 0.178 45.289 45.100 0.018 0.000 0.652 52 G HN 0.734 nan 8.290 nan 0.000 0.531 53 T N 1.004 115.591 114.554 0.056 0.000 2.919 53 T HA 0.522 4.871 4.350 -0.001 0.000 0.302 53 T C 0.998 175.761 174.700 0.105 0.000 1.031 53 T CA 0.373 62.527 62.100 0.091 0.000 1.127 53 T CB 1.745 70.697 68.868 0.140 0.000 0.952 53 T HN 1.065 nan 8.240 nan 0.000 0.540 54 G N 1.566 110.415 108.800 0.083 0.000 2.420 54 G HA2 0.561 4.520 3.960 -0.001 0.000 0.284 54 G HA3 0.561 4.520 3.960 -0.001 0.000 0.284 54 G C -0.064 174.830 174.900 -0.011 0.000 1.177 54 G CA -0.571 44.542 45.100 0.022 0.000 0.841 54 G HN 0.891 nan 8.290 nan 0.000 0.527 55 T N -1.050 113.441 114.554 -0.105 0.000 2.883 55 T HA 0.656 5.006 4.350 -0.001 0.000 0.296 55 T C -0.510 174.131 174.700 -0.098 0.000 1.117 55 T CA -0.900 61.089 62.100 -0.185 0.000 1.006 55 T CB 1.471 70.110 68.868 -0.382 0.000 1.191 55 T HN 0.337 nan 8.240 nan 0.000 0.508 56 L N 1.957 123.136 121.223 -0.073 0.000 2.295 56 L HA 0.703 5.042 4.340 -0.001 0.000 0.285 56 L C 0.234 177.092 176.870 -0.021 0.000 1.035 56 L CA -0.770 54.043 54.840 -0.046 0.000 0.806 56 L CB 1.726 43.761 42.059 -0.039 0.000 1.214 56 L HN 0.834 nan 8.230 nan 0.000 0.426 57 S N 2.527 118.219 115.700 -0.014 0.000 2.521 57 S HA 0.759 5.228 4.470 -0.001 0.000 0.295 57 S C -0.983 173.638 174.600 0.035 0.000 1.098 57 S CA -0.496 57.723 58.200 0.032 0.000 0.999 57 S CB 1.786 64.999 63.200 0.022 0.000 1.034 57 S HN 0.271 nan 8.310 nan 0.000 0.483 58 V N 4.880 124.836 119.914 0.071 0.000 2.656 58 V HA 0.503 4.623 4.120 -0.001 0.000 0.307 58 V C -0.833 175.365 176.094 0.174 0.000 1.051 58 V CA -0.804 61.556 62.300 0.101 0.000 0.893 58 V CB 1.744 33.624 31.823 0.095 0.000 0.999 58 V HN 0.917 nan 8.190 nan 0.000 0.426 59 F N 4.047 124.006 119.950 0.015 0.000 2.390 59 F HA 0.648 5.174 4.527 -0.001 0.000 0.361 59 F C 0.687 176.487 175.800 -0.000 0.000 1.124 59 F CA 0.744 58.748 58.000 0.007 0.000 1.149 59 F CB 0.673 39.679 39.000 0.012 0.000 1.160 59 F HN 0.774 nan 8.300 nan 0.000 0.501 60 G N 6.771 115.251 108.800 -0.533 0.000 3.238 60 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.684 60 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.684 60 G C -1.314 173.423 174.900 -0.272 0.000 1.156 60 G CA -0.535 44.252 45.100 -0.521 0.000 1.048 60 G HN 0.759 nan 8.290 nan 0.000 0.462 61 M N 1.153 120.591 119.600 -0.269 0.000 2.520 61 M HA 0.689 5.168 4.480 -0.001 0.000 0.280 61 M C -0.766 175.403 176.300 -0.219 0.000 1.232 61 M CA -0.728 54.449 55.300 -0.205 0.000 0.892 61 M CB 2.577 35.071 32.600 -0.176 0.000 1.728 61 M HN 0.723 nan 8.290 nan 0.000 0.475 62 Q N 1.580 121.273 119.800 -0.180 0.000 2.377 62 Q HA 0.877 5.216 4.340 -0.001 0.000 0.279 62 Q C -2.297 173.615 176.000 -0.147 0.000 1.049 62 Q CA -0.666 55.034 55.803 -0.172 0.000 0.825 62 Q CB 2.874 31.515 28.738 -0.162 0.000 1.401 62 Q HN 0.833 nan 8.270 nan 0.000 0.404 63 A N 2.589 125.325 122.820 -0.140 0.000 2.572 63 A HA 0.791 5.110 4.320 -0.001 0.000 0.295 63 A C -1.763 175.653 177.584 -0.279 0.000 1.072 63 A CA -0.698 51.227 52.037 -0.187 0.000 0.691 63 A CB 2.042 20.996 19.000 -0.077 0.000 1.291 63 A HN 0.720 nan 8.150 nan 0.000 0.404 64 R N 0.851 121.109 120.500 -0.404 0.000 2.670 64 R HA 0.681 5.020 4.340 -0.001 0.000 0.289 64 R C -2.110 173.894 176.300 -0.493 0.000 0.965 64 R CA -0.394 55.505 56.100 -0.336 0.000 0.899 64 R CB 1.193 31.367 30.300 -0.209 0.000 1.173 64 R HN 0.701 nan 8.270 nan 0.000 0.456 65 Y N 1.341 121.657 120.300 0.027 0.000 2.338 65 Y HA 0.232 4.782 4.550 -0.001 0.000 0.333 65 Y C 0.290 176.219 175.900 0.049 0.000 0.968 65 Y CA -0.531 57.611 58.100 0.071 0.000 1.123 65 Y CB 2.313 40.820 38.460 0.078 0.000 1.165 65 Y HN 0.590 nan 8.280 nan 0.000 0.452 66 S N 3.256 119.048 115.700 0.152 0.000 2.572 66 S HA 0.235 4.704 4.470 -0.001 0.000 0.279 66 S C 0.448 175.118 174.600 0.117 0.000 1.341 66 S CA -0.239 58.028 58.200 0.112 0.000 1.043 66 S CB 0.360 63.614 63.200 0.089 0.000 0.887 66 S HN 0.753 nan 8.310 nan 0.000 0.516 67 L N 3.666 124.958 121.223 0.114 0.000 2.769 67 L HA 0.312 4.652 4.340 -0.001 0.000 0.240 67 L C 0.541 177.494 176.870 0.139 0.000 1.163 67 L CA -0.155 54.780 54.840 0.159 0.000 0.962 67 L CB -0.112 42.044 42.059 0.161 0.000 1.258 67 L HN 0.492 nan 8.230 nan 0.000 0.513 68 R N 1.407 121.967 120.500 0.099 0.000 2.220 68 R HA 0.159 4.498 4.340 -0.001 0.000 0.340 68 R C -0.325 176.039 176.300 0.106 0.000 1.076 68 R CA -0.374 55.771 56.100 0.076 0.000 0.920 68 R CB 0.329 30.661 30.300 0.053 0.000 1.062 68 R HN 0.086 nan 8.270 nan 0.000 0.469 69 D N 1.155 121.632 120.400 0.128 0.000 3.076 69 D HA -0.193 4.446 4.640 -0.001 0.000 0.218 69 D C -0.127 176.264 176.300 0.152 0.000 1.156 69 D CA 1.927 56.006 54.000 0.132 0.000 0.921 69 D CB -0.552 40.302 40.800 0.089 0.000 1.113 69 D HN 0.848 nan 8.370 nan 0.000 0.418 70 E N -1.006 119.312 120.200 0.196 0.000 2.437 70 E HA 0.573 4.922 4.350 -0.001 0.000 0.280 70 E C -1.487 175.217 176.600 0.173 0.000 1.044 70 E CA -1.019 55.486 56.400 0.176 0.000 0.826 70 E CB 1.556 31.365 29.700 0.181 0.000 1.358 70 E HN -0.053 nan 8.360 nan 0.000 0.459 71 F N 1.937 121.790 119.950 -0.161 0.000 2.562 71 F HA 0.428 4.954 4.527 -0.001 0.000 0.319 71 F C -2.439 172.963 175.800 -0.665 0.000 1.154 71 F CA -2.429 55.342 58.000 -0.383 0.000 0.931 71 F CB 2.436 41.101 39.000 -0.558 0.000 1.198 71 F HN 0.222 nan 8.300 nan 0.000 0.444 72 P HA 0.055 nan 4.420 nan 0.000 0.232 72 P C -0.425 176.203 177.300 -1.119 0.000 1.738 72 P CA 0.029 62.055 63.100 -1.791 0.000 0.948 72 P CB -0.035 30.909 31.700 -1.260 0.000 1.943 73 L N 1.864 122.753 121.223 -0.557 0.000 2.407 73 L HA 0.115 4.455 4.340 -0.001 0.000 0.282 73 L C 0.395 177.374 176.870 0.183 0.000 1.110 73 L CA -0.272 54.455 54.840 -0.189 0.000 0.863 73 L CB -0.441 41.378 42.059 -0.401 0.000 1.207 73 L HN 0.093 nan 8.230 nan 0.000 0.454 74 L N 4.156 125.496 121.223 0.195 0.000 2.543 74 L HA 0.012 4.351 4.340 -0.001 0.000 0.285 74 L C 1.424 178.565 176.870 0.451 0.000 1.236 74 L CA 0.634 55.695 54.840 0.368 0.000 0.871 74 L CB 0.365 42.474 42.059 0.084 0.000 1.121 74 L HN 0.806 nan 8.230 nan 0.000 0.501 75 T N -4.689 110.095 114.554 0.382 0.000 3.001 75 T HA -0.050 4.299 4.350 -0.001 0.000 0.251 75 T C 1.469 176.308 174.700 0.231 0.000 1.040 75 T CA 0.380 62.641 62.100 0.269 0.000 0.985 75 T CB -0.041 68.944 68.868 0.195 0.000 1.011 75 T HN 0.741 nan 8.240 nan 0.000 0.509 76 T N 0.455 115.128 114.554 0.200 0.000 3.072 76 T HA 0.133 4.482 4.350 -0.001 0.000 0.266 76 T C 0.531 175.310 174.700 0.132 0.000 1.127 76 T CA 0.122 62.304 62.100 0.137 0.000 1.107 76 T CB -0.558 68.342 68.868 0.054 0.000 0.910 76 T HN 0.801 nan 8.240 nan 0.000 0.513 77 K N -0.119 120.377 120.400 0.161 0.000 2.546 77 K HA 0.439 4.758 4.320 -0.001 0.000 0.264 77 K C -1.079 175.620 176.600 0.165 0.000 0.937 77 K CA -1.193 55.179 56.287 0.143 0.000 0.833 77 K CB 1.740 34.313 32.500 0.122 0.000 1.378 77 K HN -0.067 nan 8.250 nan 0.000 0.432 78 R N 2.386 122.967 120.500 0.135 0.000 2.404 78 R HA 0.113 4.453 4.340 -0.001 0.000 0.315 78 R C -0.789 175.682 176.300 0.283 0.000 1.032 78 R CA -0.240 55.975 56.100 0.193 0.000 0.992 78 R CB 0.401 30.770 30.300 0.116 0.000 0.959 78 R HN 0.473 nan 8.270 nan 0.000 0.428 79 V N 6.377 126.536 119.914 0.408 0.000 2.509 79 V HA 0.087 4.206 4.120 -0.001 0.000 0.284 79 V C 0.364 176.715 176.094 0.429 0.000 1.047 79 V CA -0.574 61.934 62.300 0.346 0.000 0.952 79 V CB 1.107 33.081 31.823 0.252 0.000 0.988 79 V HN 0.609 nan 8.190 nan 0.000 0.469 80 F N 5.763 125.841 119.950 0.214 0.000 2.659 80 F HA 0.041 4.567 4.527 -0.001 0.000 0.356 80 F C 1.073 176.950 175.800 0.128 0.000 1.273 80 F CA -0.892 57.217 58.000 0.181 0.000 1.243 80 F CB -0.564 38.535 39.000 0.164 0.000 1.683 80 F HN 0.809 nan 8.300 nan 0.000 0.679 81 W N 3.428 124.705 121.300 -0.038 0.000 2.317 81 W HA -0.347 4.313 4.660 -0.001 0.000 0.318 81 W C 1.662 177.925 176.519 -0.427 0.000 1.227 81 W CA 1.777 58.962 57.345 -0.266 0.000 1.269 81 W CB -0.161 29.159 29.460 -0.233 0.000 1.155 81 W HN 0.345 nan 8.180 nan 0.000 0.484 82 K N 0.424 120.399 120.400 -0.708 0.000 2.113 82 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 82 K C 2.294 178.271 176.600 -1.039 0.000 1.047 82 K CA 2.293 58.106 56.287 -0.790 0.000 0.928 82 K CB -1.067 31.287 32.500 -0.245 0.000 0.716 82 K HN 0.254 nan 8.250 nan 0.000 0.446 83 G N -0.829 106.964 108.800 -1.679 0.000 2.430 83 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 83 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 83 G C 1.481 176.022 174.900 -0.598 0.000 1.146 83 G CA 0.569 44.951 45.100 -1.196 0.000 0.793 83 G HN 0.165 nan 8.290 nan 0.000 0.537 84 V N 0.965 120.421 119.914 -0.763 0.000 2.252 84 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 84 V C 2.699 178.280 176.094 -0.854 0.000 1.056 84 V CA 1.876 63.593 62.300 -0.972 0.000 1.022 84 V CB -0.556 30.628 31.823 -1.066 0.000 0.641 84 V HN 0.368 nan 8.190 nan 0.000 0.445 85 L N 0.132 120.678 121.223 -1.129 0.000 1.989 85 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 85 L C 2.355 178.903 176.870 -0.537 0.000 1.071 85 L CA 2.192 56.446 54.840 -0.976 0.000 0.749 85 L CB -0.819 40.503 42.059 -1.228 0.000 0.890 85 L HN 0.289 nan 8.230 nan 0.000 0.431 86 E N -0.446 119.493 120.200 -0.436 0.000 2.106 86 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 86 E C 2.200 178.747 176.600 -0.089 0.000 0.984 86 E CA 1.247 57.516 56.400 -0.217 0.000 0.806 86 E CB -0.149 29.423 29.700 -0.214 0.000 0.750 86 E HN 0.600 nan 8.360 nan 0.000 0.458 87 E N -0.253 119.888 120.200 -0.099 0.000 2.106 87 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 87 E C 1.971 178.698 176.600 0.211 0.000 0.984 87 E CA 0.599 57.058 56.400 0.099 0.000 0.806 87 E CB -0.005 29.773 29.700 0.129 0.000 0.750 87 E HN 0.175 nan 8.360 nan 0.000 0.458 88 L N 1.071 122.270 121.223 -0.040 0.000 1.994 88 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 88 L C 2.298 179.228 176.870 0.100 0.000 1.071 88 L CA 1.504 56.311 54.840 -0.055 0.000 0.745 88 L CB -0.530 41.380 42.059 -0.247 0.000 0.892 88 L HN 0.172 nan 8.230 nan 0.000 0.431 89 L N -1.906 119.339 121.223 0.036 0.000 2.043 89 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 89 L C 2.410 179.416 176.870 0.227 0.000 1.075 89 L CA 1.876 56.791 54.840 0.125 0.000 0.752 89 L CB -0.933 41.176 42.059 0.085 0.000 0.891 89 L HN 0.516 nan 8.230 nan 0.000 0.432 90 W N 0.253 121.586 121.300 0.056 0.000 2.363 90 W HA -0.220 4.440 4.660 -0.001 0.000 0.296 90 W C 2.263 178.828 176.519 0.077 0.000 1.212 90 W CA 1.230 58.607 57.345 0.055 0.000 1.260 90 W CB -0.339 29.128 29.460 0.011 0.000 1.131 90 W HN -0.038 nan 8.180 nan 0.000 0.530 91 F N 0.159 120.083 119.950 -0.043 0.000 2.146 91 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 91 F C 2.347 178.110 175.800 -0.061 0.000 1.096 91 F CA 1.886 59.721 58.000 -0.276 0.000 1.275 91 F CB -0.740 37.981 39.000 -0.464 0.000 1.008 91 F HN -0.240 nan 8.300 nan 0.000 0.480 92 I N -0.001 120.773 120.570 0.339 0.000 2.208 92 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 92 I C 2.389 178.620 176.117 0.191 0.000 1.097 92 I CA 1.512 63.022 61.300 0.351 0.000 1.363 92 I CB -0.436 37.742 38.000 0.297 0.000 1.051 92 I HN 0.055 nan 8.210 nan 0.000 0.413 93 K N 1.094 121.559 120.400 0.109 0.000 2.442 93 K HA -0.112 4.208 4.320 -0.001 0.000 0.198 93 K C 1.168 177.774 176.600 0.010 0.000 1.044 93 K CA 0.951 57.274 56.287 0.061 0.000 0.948 93 K CB -0.126 32.404 32.500 0.050 0.000 0.762 93 K HN 0.471 nan 8.250 nan 0.000 0.472 94 G N 0.946 109.701 108.800 -0.075 0.000 2.176 94 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 94 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 94 G C -0.066 174.744 174.900 -0.150 0.000 1.024 94 G CA 0.535 45.586 45.100 -0.080 0.000 0.755 94 G HN 0.392 nan 8.290 nan 0.000 0.507 95 S N -0.704 114.698 115.700 -0.497 0.000 2.592 95 S HA 0.612 5.082 4.470 -0.001 0.000 0.271 95 S C 1.522 175.854 174.600 -0.446 0.000 1.326 95 S CA 1.026 58.950 58.200 -0.459 0.000 1.024 95 S CB 0.806 63.651 63.200 -0.592 0.000 0.921 95 S HN 1.175 nan 8.310 nan 0.000 0.527 96 T N 0.583 115.111 114.554 -0.044 0.000 3.170 96 T HA 0.286 4.635 4.350 -0.001 0.000 0.288 96 T C 0.054 174.889 174.700 0.226 0.000 0.992 96 T CA -0.417 61.724 62.100 0.068 0.000 0.909 96 T CB -0.765 68.131 68.868 0.045 0.000 1.133 96 T HN 0.580 nan 8.240 nan 0.000 0.530 97 N N 1.030 119.914 118.700 0.306 0.000 2.645 97 N HA 0.526 5.265 4.740 -0.001 0.000 0.233 97 N C 1.561 177.317 175.510 0.410 0.000 1.058 97 N CA -0.083 53.150 53.050 0.305 0.000 0.942 97 N CB 0.569 39.202 38.487 0.242 0.000 1.210 97 N HN 0.292 nan 8.380 nan 0.000 0.512 98 A N 3.442 126.440 122.820 0.298 0.000 1.958 98 A HA -0.262 4.058 4.320 -0.001 0.000 0.221 98 A C 2.107 179.674 177.584 -0.029 0.000 1.178 98 A CA 1.564 53.668 52.037 0.110 0.000 0.642 98 A CB -0.319 18.722 19.000 0.068 0.000 0.816 98 A HN 0.693 nan 8.150 nan 0.000 0.453 99 K N 0.190 120.615 120.400 0.041 0.000 2.147 99 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 99 K C 1.608 178.211 176.600 0.005 0.000 1.049 99 K CA 1.556 57.850 56.287 0.012 0.000 0.936 99 K CB -0.228 32.296 32.500 0.040 0.000 0.722 99 K HN 0.644 nan 8.250 nan 0.000 0.446 100 E N -0.252 119.997 120.200 0.081 0.000 2.510 100 E HA -0.128 4.222 4.350 -0.001 0.000 0.202 100 E C -0.043 176.512 176.600 -0.075 0.000 1.072 100 E CA 0.126 56.593 56.400 0.112 0.000 0.883 100 E CB 0.011 29.914 29.700 0.338 0.000 0.818 100 E HN 0.106 nan 8.360 nan 0.000 0.548 127 E N 1.929 122.136 120.200 0.012 0.000 2.019 127 E HA -0.244 4.105 4.350 -0.001 0.000 0.208 127 E C 0.938 177.549 176.600 0.018 0.000 1.030 127 E CA 2.539 58.947 56.400 0.013 0.000 0.856 127 E CB -0.236 29.470 29.700 0.011 0.000 0.781 127 E HN 0.782 nan 8.360 nan 0.000 0.471 128 E N -0.559 119.655 120.200 0.023 0.000 2.393 128 E HA -0.107 4.242 4.350 -0.001 0.000 0.201 128 E C 1.017 177.642 176.600 0.042 0.000 1.025 128 E CA 0.803 57.221 56.400 0.030 0.000 0.856 128 E CB -0.278 29.442 29.700 0.033 0.000 0.771 128 E HN 0.380 nan 8.360 nan 0.000 0.526 129 G N 1.678 110.504 108.800 0.043 0.000 2.130 129 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 129 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 129 G C -0.493 174.458 174.900 0.085 0.000 0.999 129 G CA 0.048 45.182 45.100 0.056 0.000 0.686 129 G HN 0.394 nan 8.290 nan 0.000 0.515 130 D N 0.406 120.852 120.400 0.077 0.000 2.316 130 D HA 0.404 5.044 4.640 -0.001 0.000 0.245 130 D C 1.644 177.971 176.300 0.045 0.000 1.171 130 D CA -0.508 53.549 54.000 0.095 0.000 0.856 130 D CB 0.643 41.508 40.800 0.109 0.000 1.090 130 D HN 0.191 nan 8.370 nan 0.000 0.476 131 L N 3.190 124.432 121.223 0.031 0.000 2.558 131 L HA 0.269 4.608 4.340 -0.001 0.000 0.225 131 L C 1.569 178.297 176.870 -0.236 0.000 1.128 131 L CA 0.271 55.086 54.840 -0.042 0.000 0.868 131 L CB -0.635 41.465 42.059 0.067 0.000 1.006 131 L HN 0.674 nan 8.230 nan 0.000 0.454 132 G N 0.888 109.454 108.800 -0.389 0.000 2.698 132 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.225 132 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.225 132 G C -2.688 171.379 174.900 -1.388 0.000 1.345 132 G CA -0.629 43.934 45.100 -0.895 0.000 0.871 132 G HN 0.006 nan 8.290 nan 0.000 0.540 133 P HA 0.435 nan 4.420 nan 0.000 0.244 133 P C 0.056 176.986 177.300 -0.616 0.000 1.769 133 P CA 0.587 62.825 63.100 -1.437 0.000 1.102 133 P CB 0.029 31.058 31.700 -1.118 0.000 1.937 134 V N 0.031 119.665 119.914 -0.467 0.000 3.114 134 V HA 0.604 4.724 4.120 -0.001 0.000 0.308 134 V C -0.187 175.744 176.094 -0.272 0.000 1.168 134 V CA -0.939 61.130 62.300 -0.384 0.000 1.015 134 V CB 1.570 33.034 31.823 -0.598 0.000 1.050 134 V HN 0.299 nan 8.190 nan 0.000 0.433 135 Y N 1.885 122.112 120.300 -0.122 0.000 2.904 135 Y HA -0.266 4.283 4.550 -0.001 0.000 0.466 135 Y C 2.114 177.680 175.900 -0.556 0.000 1.202 135 Y CA 1.790 59.615 58.100 -0.459 0.000 2.491 135 Y CB -2.173 35.728 38.460 -0.933 0.000 1.237 135 Y HN 1.136 nan 8.280 nan 0.000 0.633 136 G N -0.345 107.878 108.800 -0.962 0.000 2.527 136 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 136 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 136 G C 1.278 176.129 174.900 -0.081 0.000 1.117 136 G CA 0.994 45.821 45.100 -0.456 0.000 0.759 136 G HN 0.526 nan 8.290 nan 0.000 0.556 137 F N 0.949 120.779 119.950 -0.200 0.000 2.126 137 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 137 F C 2.797 178.634 175.800 0.061 0.000 1.096 137 F CA 1.901 59.866 58.000 -0.058 0.000 1.255 137 F CB 0.077 38.990 39.000 -0.145 0.000 0.997 137 F HN 0.180 nan 8.300 nan 0.000 0.479 138 Q N -0.942 118.981 119.800 0.205 0.000 2.167 138 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 138 Q C 1.843 178.148 176.000 0.510 0.000 0.970 138 Q CA 1.816 57.847 55.803 0.381 0.000 0.855 138 Q CB -0.516 28.606 28.738 0.640 0.000 0.911 138 Q HN 0.518 nan 8.270 nan 0.000 0.438 139 W N 0.292 121.725 121.300 0.222 0.000 2.402 139 W HA -0.061 4.598 4.660 -0.001 0.000 0.286 139 W C 1.547 178.064 176.519 -0.003 0.000 1.221 139 W CA 0.916 58.366 57.345 0.175 0.000 1.257 139 W CB 0.058 29.649 29.460 0.219 0.000 1.120 139 W HN 0.105 nan 8.180 nan 0.000 0.551 140 R N -1.797 118.721 120.500 0.029 0.000 2.316 140 R HA 0.109 4.449 4.340 -0.001 0.000 0.201 140 R C 0.004 175.822 176.300 -0.804 0.000 0.888 140 R CA 0.610 56.480 56.100 -0.384 0.000 1.041 140 R CB -0.320 29.672 30.300 -0.513 0.000 1.115 140 R HN 0.248 nan 8.270 nan 0.000 0.559 141 H N -0.500 118.363 119.070 -0.344 0.000 2.825 141 H HA 0.162 4.717 4.556 -0.001 0.000 0.226 141 H C -0.989 174.035 175.328 -0.507 0.000 1.414 141 H CA -0.795 54.928 56.048 -0.542 0.000 1.198 141 H CB -0.410 28.771 29.762 -0.967 0.000 2.013 141 H HN -0.061 nan 8.280 nan 0.000 0.530 142 F N 1.799 121.640 119.950 -0.183 0.000 2.541 142 F HA 0.350 4.877 4.527 -0.001 0.000 0.378 142 F C 1.344 177.111 175.800 -0.056 0.000 1.068 142 F CA 1.787 59.727 58.000 -0.100 0.000 1.199 142 F CB 0.473 39.467 39.000 -0.011 0.000 1.091 142 F HN 0.610 nan 8.300 nan 0.000 0.555 143 G N 3.509 111.831 108.800 -0.798 0.000 2.213 143 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.236 143 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.236 143 G C 0.289 175.111 174.900 -0.129 0.000 0.991 143 G CA -0.179 44.628 45.100 -0.489 0.000 0.629 143 G HN 1.296 nan 8.290 nan 0.000 0.517 144 A N 1.223 124.027 122.820 -0.027 0.000 2.511 144 A HA 0.495 4.815 4.320 -0.001 0.000 0.242 144 A C 0.970 178.672 177.584 0.197 0.000 1.069 144 A CA 0.734 52.840 52.037 0.114 0.000 0.763 144 A CB 0.203 19.292 19.000 0.149 0.000 1.001 144 A HN 1.201 nan 8.150 nan 0.000 0.498 145 E N 2.702 122.997 120.200 0.159 0.000 2.498 145 E HA -0.090 4.259 4.350 -0.001 0.000 0.252 145 E C -0.875 175.877 176.600 0.254 0.000 1.025 145 E CA 0.112 56.601 56.400 0.148 0.000 0.938 145 E CB -0.174 29.580 29.700 0.091 0.000 0.947 145 E HN 0.465 nan 8.360 nan 0.000 0.478 146 Y N 3.790 124.106 120.300 0.027 0.000 2.402 146 Y HA 0.134 4.684 4.550 -0.001 0.000 0.333 146 Y C 0.936 176.877 175.900 0.068 0.000 1.076 146 Y CA 0.030 58.109 58.100 -0.034 0.000 1.299 146 Y CB 0.711 38.950 38.460 -0.367 0.000 1.197 146 Y HN 0.472 nan 8.280 nan 0.000 0.517 147 R N 2.070 122.436 120.500 -0.223 0.000 2.009 147 R HA 0.180 4.519 4.340 -0.001 0.000 0.206 147 R C -0.459 175.624 176.300 -0.361 0.000 1.356 147 R CA 0.890 56.855 56.100 -0.225 0.000 1.088 147 R CB 0.115 30.302 30.300 -0.188 0.000 0.959 147 R HN 0.804 nan 8.270 nan 0.000 0.469 148 D N -0.487 119.625 120.400 -0.481 0.000 2.596 148 D HA 0.040 4.679 4.640 -0.001 0.000 0.262 148 D C 0.399 176.529 176.300 -0.285 0.000 1.210 148 D CA -0.565 53.220 54.000 -0.358 0.000 0.873 148 D CB 1.109 41.844 40.800 -0.107 0.000 1.408 148 D HN 0.130 nan 8.370 nan 0.000 0.441 149 M N -1.032 118.576 119.600 0.013 0.000 2.700 149 M HA 0.060 4.540 4.480 -0.001 0.000 0.249 149 M C 0.185 176.542 176.300 0.096 0.000 1.082 149 M CA 1.208 56.595 55.300 0.146 0.000 1.077 149 M CB -0.143 32.576 32.600 0.197 0.000 1.477 149 M HN 0.151 nan 8.290 nan 0.000 0.529 150 E N 0.516 120.723 120.200 0.011 0.000 2.511 150 E HA 0.259 4.608 4.350 -0.001 0.000 0.209 150 E C 0.109 176.654 176.600 -0.092 0.000 0.986 150 E CA 0.068 56.461 56.400 -0.012 0.000 0.974 150 E CB 0.412 30.104 29.700 -0.013 0.000 1.030 150 E HN 0.446 nan 8.360 nan 0.000 0.490 151 S N 1.691 117.269 115.700 -0.204 0.000 2.580 151 S HA 0.044 4.513 4.470 -0.001 0.000 0.266 151 S C 0.193 174.484 174.600 -0.515 0.000 1.354 151 S CA -0.061 57.877 58.200 -0.436 0.000 1.008 151 S CB 0.733 63.478 63.200 -0.758 0.000 0.898 151 S HN 0.088 nan 8.310 nan 0.000 0.555 152 D N -0.127 119.946 120.400 -0.545 0.000 2.303 152 D HA 0.253 4.892 4.640 -0.001 0.000 0.236 152 D C -0.831 175.168 176.300 -0.501 0.000 1.068 152 D CA -0.353 53.426 54.000 -0.368 0.000 0.830 152 D CB 0.575 41.260 40.800 -0.191 0.000 1.109 152 D HN 0.551 nan 8.370 nan 0.000 0.496 153 Y N 0.937 121.129 120.300 -0.180 0.000 2.481 153 Y HA 0.147 4.697 4.550 -0.001 0.000 0.247 153 Y C 1.230 177.027 175.900 -0.173 0.000 1.151 153 Y CA -0.506 57.414 58.100 -0.299 0.000 1.238 153 Y CB 0.461 38.501 38.460 -0.700 0.000 1.179 153 Y HN 0.196 nan 8.280 nan 0.000 0.524 154 S N 0.740 116.485 115.700 0.075 0.000 2.643 154 S HA 0.104 4.573 4.470 -0.001 0.000 0.310 154 S C 1.562 176.228 174.600 0.110 0.000 1.253 154 S CA 1.139 59.416 58.200 0.129 0.000 1.047 154 S CB 0.034 63.279 63.200 0.075 0.000 0.767 154 S HN 0.876 nan 8.310 nan 0.000 0.498 155 G N 2.297 111.174 108.800 0.128 0.000 2.205 155 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.269 155 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.269 155 G C -0.103 174.862 174.900 0.109 0.000 0.977 155 G CA 0.617 45.775 45.100 0.098 0.000 0.652 155 G HN 0.713 nan 8.290 nan 0.000 0.539 156 Q N -0.030 119.860 119.800 0.150 0.000 2.278 156 Q HA 0.532 4.871 4.340 -0.001 0.000 0.257 156 Q C 0.775 176.871 176.000 0.161 0.000 0.928 156 Q CA 0.321 56.210 55.803 0.144 0.000 0.932 156 Q CB 1.523 30.355 28.738 0.157 0.000 1.221 156 Q HN 1.505 nan 8.270 nan 0.000 0.434 157 G N 0.389 109.256 108.800 0.111 0.000 2.828 157 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.463 157 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.463 157 G C -0.672 174.292 174.900 0.106 0.000 1.394 157 G CA -0.839 44.317 45.100 0.093 0.000 0.862 157 G HN 0.507 nan 8.290 nan 0.000 0.540 158 V N 1.108 121.108 119.914 0.143 0.000 2.470 158 V HA 0.316 4.435 4.120 -0.001 0.000 0.276 158 V C 0.575 176.713 176.094 0.074 0.000 1.040 158 V CA 0.330 62.703 62.300 0.121 0.000 1.008 158 V CB 1.519 33.434 31.823 0.153 0.000 0.990 158 V HN 0.744 nan 8.190 nan 0.000 0.477 159 D N 4.418 124.831 120.400 0.022 0.000 2.453 159 D HA 0.132 4.771 4.640 -0.001 0.000 0.223 159 D C 1.181 177.484 176.300 0.005 0.000 1.183 159 D CA 0.116 54.101 54.000 -0.026 0.000 0.933 159 D CB 0.956 41.727 40.800 -0.048 0.000 1.038 159 D HN 0.609 nan 8.370 nan 0.000 0.513 160 Q N 1.825 121.649 119.800 0.040 0.000 2.084 160 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 160 Q C 1.750 177.722 176.000 -0.047 0.000 0.978 160 Q CA 0.920 56.736 55.803 0.021 0.000 0.844 160 Q CB 0.186 28.964 28.738 0.066 0.000 0.898 160 Q HN 0.469 nan 8.270 nan 0.000 0.426 161 L N 0.900 122.080 121.223 -0.071 0.000 1.976 161 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 161 L C 2.395 179.210 176.870 -0.091 0.000 1.071 161 L CA 1.962 56.723 54.840 -0.132 0.000 0.746 161 L CB -0.604 41.377 42.059 -0.130 0.000 0.890 161 L HN 0.097 nan 8.230 nan 0.000 0.432 162 Q N -0.040 119.730 119.800 -0.050 0.000 2.197 162 Q HA -0.276 4.063 4.340 -0.001 0.000 0.207 162 Q C 2.422 178.397 176.000 -0.040 0.000 0.984 162 Q CA 2.071 57.852 55.803 -0.037 0.000 0.869 162 Q CB -0.379 28.348 28.738 -0.018 0.000 0.906 162 Q HN 0.545 nan 8.270 nan 0.000 0.426 163 R N -1.147 119.333 120.500 -0.034 0.000 2.081 163 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 163 R C 2.015 178.292 176.300 -0.039 0.000 1.131 163 R CA 1.408 57.493 56.100 -0.025 0.000 0.960 163 R CB -0.313 29.983 30.300 -0.006 0.000 0.856 163 R HN 0.198 nan 8.270 nan 0.000 0.436 164 V N 1.105 120.982 119.914 -0.063 0.000 2.287 164 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 164 V C 2.299 178.310 176.094 -0.137 0.000 1.053 164 V CA 2.083 64.325 62.300 -0.097 0.000 1.027 164 V CB -0.314 31.412 31.823 -0.162 0.000 0.646 164 V HN 0.351 nan 8.190 nan 0.000 0.447 165 I N -0.156 120.330 120.570 -0.139 0.000 2.252 165 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 165 I C 2.227 178.297 176.117 -0.079 0.000 1.102 165 I CA 1.512 62.737 61.300 -0.125 0.000 1.385 165 I CB -0.456 37.491 38.000 -0.089 0.000 1.064 165 I HN 0.318 nan 8.210 nan 0.000 0.414 166 D N 0.341 120.707 120.400 -0.056 0.000 2.117 166 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 166 D C 2.244 178.522 176.300 -0.037 0.000 0.987 166 D CA 1.638 55.616 54.000 -0.038 0.000 0.829 166 D CB -0.421 40.364 40.800 -0.025 0.000 0.961 166 D HN 0.279 nan 8.370 nan 0.000 0.460 167 T N 1.177 115.709 114.554 -0.037 0.000 2.708 167 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 167 T C 2.253 176.930 174.700 -0.038 0.000 1.037 167 T CA 0.460 62.542 62.100 -0.029 0.000 1.146 167 T CB -0.278 68.580 68.868 -0.016 0.000 0.865 167 T HN 0.146 nan 8.240 nan 0.000 0.435 168 I N 0.973 121.511 120.570 -0.055 0.000 2.181 168 I HA -0.300 3.869 4.170 -0.001 0.000 0.247 168 I C 2.438 178.524 176.117 -0.052 0.000 1.081 168 I CA 1.604 62.867 61.300 -0.061 0.000 1.340 168 I CB -0.297 37.646 38.000 -0.094 0.000 1.036 168 I HN 0.242 nan 8.210 nan 0.000 0.417 169 K N -0.449 119.922 120.400 -0.048 0.000 2.305 169 K HA -0.040 4.279 4.320 -0.001 0.000 0.199 169 K C 1.979 178.559 176.600 -0.034 0.000 1.047 169 K CA 1.632 57.895 56.287 -0.041 0.000 0.976 169 K CB -0.008 32.469 32.500 -0.038 0.000 0.765 169 K HN 0.519 nan 8.250 nan 0.000 0.474 170 T N -2.473 112.063 114.554 -0.030 0.000 3.042 170 T HA 0.016 4.365 4.350 -0.001 0.000 0.245 170 T C 0.699 175.384 174.700 -0.025 0.000 1.029 170 T CA 0.068 62.153 62.100 -0.025 0.000 1.120 170 T CB 0.052 68.908 68.868 -0.019 0.000 0.917 170 T HN 0.038 nan 8.240 nan 0.000 0.467 171 N N 1.568 120.251 118.700 -0.028 0.000 2.685 171 N HA 0.230 4.970 4.740 -0.001 0.000 0.252 171 N C -2.482 173.003 175.510 -0.040 0.000 1.261 171 N CA -1.574 51.457 53.050 -0.031 0.000 0.768 171 N CB 1.921 40.394 38.487 -0.023 0.000 1.304 171 N HN -0.033 nan 8.380 nan 0.000 0.536 172 P HA -0.073 nan 4.420 nan 0.000 0.225 172 P C 0.151 177.391 177.300 -0.099 0.000 1.148 172 P CA 0.970 64.029 63.100 -0.070 0.000 0.779 172 P CB 0.389 32.043 31.700 -0.076 0.000 0.780 173 D N -0.592 119.755 120.400 -0.088 0.000 2.355 173 D HA -0.041 4.598 4.640 -0.001 0.000 0.218 173 D C 0.656 176.912 176.300 -0.074 0.000 1.004 173 D CA 0.532 54.469 54.000 -0.105 0.000 0.880 173 D CB -0.466 40.290 40.800 -0.073 0.000 0.911 173 D HN 0.192 nan 8.370 nan 0.000 0.528 174 D N 0.763 121.136 120.400 -0.045 0.000 2.488 174 D HA -0.018 4.621 4.640 -0.001 0.000 0.238 174 D C 0.781 177.085 176.300 0.007 0.000 1.138 174 D CA 0.066 54.057 54.000 -0.014 0.000 0.873 174 D CB 0.745 41.542 40.800 -0.006 0.000 1.183 174 D HN -0.060 nan 8.370 nan 0.000 0.458 175 R N 2.231 122.744 120.500 0.022 0.000 2.320 175 R HA 0.125 4.464 4.340 -0.001 0.000 0.211 175 R C 0.874 177.200 176.300 0.044 0.000 0.931 175 R CA 0.265 56.394 56.100 0.047 0.000 1.071 175 R CB 0.455 30.779 30.300 0.040 0.000 1.025 175 R HN 0.235 nan 8.270 nan 0.000 0.495 176 R N 0.201 120.723 120.500 0.038 0.000 2.613 176 R HA 0.264 4.603 4.340 -0.001 0.000 0.361 176 R C -0.362 175.967 176.300 0.049 0.000 1.072 176 R CA -0.126 55.993 56.100 0.033 0.000 1.089 176 R CB 0.659 30.971 30.300 0.020 0.000 1.343 176 R HN 0.082 nan 8.270 nan 0.000 0.571 177 I N 2.450 123.069 120.570 0.081 0.000 2.270 177 I HA 0.171 4.341 4.170 -0.001 0.000 0.300 177 I C -0.242 175.979 176.117 0.174 0.000 1.186 177 I CA 0.421 61.795 61.300 0.124 0.000 1.431 177 I CB -0.073 38.026 38.000 0.164 0.000 1.485 177 I HN 0.016 nan 8.210 nan 0.000 0.650 178 I N 5.613 126.249 120.570 0.111 0.000 2.498 178 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 178 I C -0.270 175.887 176.117 0.068 0.000 1.032 178 I CA -0.495 60.849 61.300 0.073 0.000 1.073 178 I CB 2.242 40.253 38.000 0.019 0.000 1.251 178 I HN 0.513 nan 8.210 nan 0.000 0.426 182 W N 2.106 123.629 121.300 0.371 0.000 2.689 182 W HA 0.357 5.017 4.660 -0.001 0.000 0.340 182 W C 0.049 176.718 176.519 0.250 0.000 1.060 182 W CA -0.767 56.759 57.345 0.300 0.000 1.218 182 W CB 1.902 31.514 29.460 0.253 0.000 1.410 182 W HN 0.839 nan 8.180 nan 0.000 0.528 183 N N 3.151 122.086 118.700 0.392 0.000 2.475 183 N HA 0.058 4.797 4.740 -0.001 0.000 0.267 183 N C -1.583 174.026 175.510 0.166 0.000 1.169 183 N CA -1.049 52.139 53.050 0.230 0.000 0.947 183 N CB 1.578 40.163 38.487 0.164 0.000 1.061 183 N HN -0.016 nan 8.380 nan 0.000 0.466 184 P HA -0.201 nan 4.420 nan 0.000 0.216 184 P C 1.144 178.410 177.300 -0.056 0.000 1.154 184 P CA 1.532 64.544 63.100 -0.147 0.000 0.865 184 P CB 0.083 31.570 31.700 -0.355 0.000 0.789 185 R N -0.132 120.363 120.500 -0.007 0.000 2.200 185 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 185 R C 1.174 177.500 176.300 0.043 0.000 1.127 185 R CA 1.817 57.925 56.100 0.013 0.000 0.989 185 R CB -0.778 29.541 30.300 0.031 0.000 0.869 185 R HN 0.130 nan 8.270 nan 0.000 0.459 186 D N 0.658 121.113 120.400 0.092 0.000 2.271 186 D HA -0.011 4.629 4.640 -0.001 0.000 0.206 186 D C 2.031 178.392 176.300 0.100 0.000 0.967 186 D CA 0.538 54.617 54.000 0.131 0.000 0.867 186 D CB 0.049 40.991 40.800 0.238 0.000 0.960 186 D HN 0.255 nan 8.370 nan 0.000 0.509 187 L N 1.483 122.736 121.223 0.050 0.000 1.971 187 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 187 L C -0.330 176.516 176.870 -0.040 0.000 1.072 187 L CA 1.489 56.310 54.840 -0.033 0.000 0.758 187 L CB -1.922 40.070 42.059 -0.113 0.000 0.889 187 L HN 0.113 nan 8.230 nan 0.000 0.433 188 P HA -0.034 nan 4.420 nan 0.000 0.255 188 P C 1.671 178.967 177.300 -0.007 0.000 1.248 188 P CA 0.617 63.695 63.100 -0.036 0.000 0.807 188 P CB 0.362 32.031 31.700 -0.051 0.000 1.150 189 L N -0.513 120.718 121.223 0.015 0.000 2.179 189 L HA 0.132 4.471 4.340 -0.001 0.000 0.208 189 L C 1.417 178.308 176.870 0.035 0.000 1.096 189 L CA 1.093 55.950 54.840 0.028 0.000 0.779 189 L CB -0.112 41.975 42.059 0.047 0.000 0.922 189 L HN 0.001 nan 8.230 nan 0.000 0.443 190 M N -3.383 116.242 119.600 0.043 0.000 2.682 190 M HA 0.582 5.061 4.480 -0.001 0.000 0.272 190 M C -0.898 175.431 176.300 0.049 0.000 1.232 190 M CA -0.889 54.440 55.300 0.048 0.000 0.849 190 M CB 1.323 33.962 32.600 0.064 0.000 1.695 190 M HN -0.280 nan 8.290 nan 0.000 0.481 191 A N 1.425 124.273 122.820 0.048 0.000 2.371 191 A HA 0.608 4.928 4.320 -0.001 0.000 0.257 191 A C 0.274 177.908 177.584 0.083 0.000 1.089 191 A CA -0.267 51.803 52.037 0.054 0.000 0.794 191 A CB 0.220 19.247 19.000 0.045 0.000 1.029 191 A HN 1.638 nan 8.150 nan 0.000 0.488 192 L N 1.125 122.410 121.223 0.102 0.000 3.895 192 L HA -0.092 4.248 4.340 -0.001 0.000 0.511 192 L C -2.116 174.868 176.870 0.191 0.000 1.222 192 L CA 0.455 55.383 54.840 0.147 0.000 0.739 192 L CB -1.301 40.831 42.059 0.122 0.000 1.425 192 L HN 0.642 nan 8.230 nan 0.000 0.817 193 P HA 0.357 nan 4.420 nan 0.000 0.285 193 P C -2.524 175.052 177.300 0.460 0.000 1.259 193 P CA -1.371 61.900 63.100 0.286 0.000 0.794 193 P CB 0.496 32.356 31.700 0.268 0.000 0.940 194 P HA 0.000 nan 4.420 nan 0.000 0.271 194 P C 0.433 177.845 177.300 0.186 0.000 1.216 194 P CA -0.204 63.047 63.100 0.252 0.000 0.771 194 P CB 0.345 32.138 31.700 0.156 0.000 0.864 195 C N 3.107 122.304 119.300 -0.172 0.000 2.775 195 C HA 0.048 4.507 4.460 -0.001 0.000 0.391 195 C C 2.044 176.905 174.990 -0.216 0.000 1.295 195 C CA -0.187 58.359 59.018 -0.786 0.000 2.119 195 C CB -1.011 26.132 27.740 -0.995 0.000 2.705 195 C HN 0.771 nan 8.230 nan 0.000 0.710 196 H N 1.376 120.329 119.070 -0.195 0.000 2.384 196 H HA 0.293 4.849 4.556 -0.001 0.000 0.300 196 H C 0.695 176.047 175.328 0.040 0.000 1.057 196 H CA 1.437 57.496 56.048 0.018 0.000 1.370 196 H CB 0.210 30.044 29.762 0.120 0.000 1.417 196 H HN 0.977 nan 8.280 nan 0.000 0.527 197 A N 1.088 123.808 122.820 -0.166 0.000 2.486 197 A HA 0.505 4.824 4.320 -0.001 0.000 0.300 197 A C -1.491 176.046 177.584 -0.079 0.000 1.048 197 A CA -0.738 51.226 52.037 -0.122 0.000 0.696 197 A CB 1.558 20.580 19.000 0.037 0.000 1.278 197 A HN 0.338 nan 8.150 nan 0.000 0.405 198 L N 0.360 121.550 121.223 -0.054 0.000 2.381 198 L HA 0.827 5.166 4.340 -0.001 0.000 0.274 198 L C -0.660 176.149 176.870 -0.100 0.000 0.988 198 L CA -0.537 54.259 54.840 -0.073 0.000 0.824 198 L CB 1.203 43.200 42.059 -0.104 0.000 1.263 198 L HN 0.720 nan 8.230 nan 0.000 0.410 199 c N 3.803 122.341 118.600 -0.103 0.000 2.295 199 c HA 0.591 5.161 4.570 -0.001 0.000 0.331 199 c C 0.016 173.963 174.090 -0.238 0.000 1.280 199 c CA -0.114 56.077 56.329 -0.230 0.000 1.746 199 c CB 0.706 43.111 42.510 -0.176 0.000 2.328 199 c HN 1.008 nan 8.230 nan 0.000 0.521 200 Q N 4.489 124.120 119.800 -0.280 0.000 2.307 200 Q HA 0.557 4.896 4.340 -0.001 0.000 0.262 200 Q C -1.407 174.424 176.000 -0.281 0.000 0.961 200 Q CA -0.372 55.328 55.803 -0.172 0.000 0.882 200 Q CB 0.855 29.540 28.738 -0.088 0.000 1.264 200 Q HN 0.760 nan 8.270 nan 0.000 0.446 201 F N 2.630 122.620 119.950 0.065 0.000 2.403 201 F HA 0.465 4.991 4.527 -0.001 0.000 0.326 201 F C -0.562 175.329 175.800 0.152 0.000 1.081 201 F CA -0.582 57.477 58.000 0.099 0.000 1.041 201 F CB 1.061 40.100 39.000 0.064 0.000 1.234 201 F HN 0.509 nan 8.300 nan 0.000 0.503 202 Y N 1.052 121.472 120.300 0.200 0.000 2.441 202 Y HA 0.670 5.220 4.550 -0.001 0.000 0.334 202 Y C -1.937 174.017 175.900 0.091 0.000 1.061 202 Y CA -1.025 57.134 58.100 0.098 0.000 1.032 202 Y CB 1.527 40.016 38.460 0.048 0.000 1.266 202 Y HN 0.354 nan 8.280 nan 0.000 0.441 203 V N 6.901 126.627 119.914 -0.312 0.000 2.540 203 V HA 0.800 4.919 4.120 -0.001 0.000 0.302 203 V C -1.170 174.680 176.094 -0.407 0.000 1.035 203 V CA -0.819 61.351 62.300 -0.217 0.000 0.873 203 V CB 1.497 33.251 31.823 -0.115 0.000 0.992 203 V HN 0.647 nan 8.190 nan 0.000 0.428 204 V N 4.159 123.955 119.914 -0.196 0.000 3.000 204 V HA 0.445 4.564 4.120 -0.001 0.000 0.300 204 V C -0.073 176.005 176.094 -0.028 0.000 1.251 204 V CA -0.728 61.492 62.300 -0.134 0.000 0.972 204 V CB 2.229 33.992 31.823 -0.100 0.000 1.065 204 V HN 1.045 nan 8.190 nan 0.000 0.431 205 N N 3.851 122.535 118.700 -0.027 0.000 2.707 205 N HA -0.212 4.528 4.740 -0.001 0.000 0.253 205 N C 0.523 176.028 175.510 -0.009 0.000 0.998 205 N CA 0.733 53.777 53.050 -0.009 0.000 0.751 205 N CB -0.657 37.836 38.487 0.009 0.000 0.920 205 N HN 1.531 nan 8.380 nan 0.000 0.539 206 S N -2.892 112.795 115.700 -0.021 0.000 3.477 206 S HA -0.315 4.154 4.470 -0.001 0.000 0.357 206 S C -0.254 174.341 174.600 -0.008 0.000 1.083 206 S CA 1.571 59.760 58.200 -0.020 0.000 1.042 206 S CB -1.298 61.890 63.200 -0.020 0.000 0.911 206 S HN 0.636 nan 8.310 nan 0.000 0.490 207 E N -0.220 119.985 120.200 0.008 0.000 2.222 207 E HA 0.640 4.989 4.350 -0.001 0.000 0.267 207 E C -0.752 175.884 176.600 0.061 0.000 0.884 207 E CA -1.058 55.359 56.400 0.030 0.000 0.764 207 E CB 1.624 31.356 29.700 0.052 0.000 1.169 207 E HN 0.295 nan 8.360 nan 0.000 0.413 208 L N 2.087 123.350 121.223 0.066 0.000 2.264 208 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 208 L C -0.805 176.180 176.870 0.190 0.000 1.044 208 L CA 0.175 55.093 54.840 0.129 0.000 0.807 208 L CB 1.335 43.452 42.059 0.097 0.000 1.192 208 L HN 0.338 nan 8.230 nan 0.000 0.425 209 S N 3.441 119.305 115.700 0.274 0.000 2.607 209 S HA 0.679 5.149 4.470 -0.001 0.000 0.303 209 S C -1.335 173.416 174.600 0.251 0.000 1.086 209 S CA -0.591 57.753 58.200 0.241 0.000 0.995 209 S CB 1.591 64.903 63.200 0.187 0.000 1.084 209 S HN 0.825 nan 8.310 nan 0.000 0.507 210 c N 2.609 121.292 118.600 0.139 0.000 2.482 210 c HA 0.683 5.253 4.570 -0.001 0.000 0.317 210 c C -0.913 173.104 174.090 -0.122 0.000 1.197 210 c CA -0.372 55.912 56.329 -0.075 0.000 1.432 210 c CB 0.715 43.170 42.510 -0.092 0.000 2.062 210 c HN 0.959 nan 8.230 nan 0.000 0.471 211 Q N 3.922 123.573 119.800 -0.248 0.000 2.322 211 Q HA 0.662 5.002 4.340 -0.001 0.000 0.265 211 Q C -1.541 174.301 176.000 -0.263 0.000 0.985 211 Q CA -0.645 54.989 55.803 -0.282 0.000 0.849 211 Q CB 1.625 30.232 28.738 -0.218 0.000 1.274 211 Q HN 0.807 nan 8.270 nan 0.000 0.449 212 L N 5.414 126.469 121.223 -0.280 0.000 2.276 212 L HA 0.408 4.748 4.340 -0.001 0.000 0.286 212 L C -1.971 174.833 176.870 -0.111 0.000 1.024 212 L CA -0.473 54.209 54.840 -0.265 0.000 0.826 212 L CB 0.927 42.806 42.059 -0.300 0.000 1.211 212 L HN 0.664 nan 8.230 nan 0.000 0.422 213 Y N 4.462 124.645 120.300 -0.195 0.000 2.335 213 Y HA 0.543 5.092 4.550 -0.001 0.000 0.339 213 Y C -0.516 175.289 175.900 -0.159 0.000 0.987 213 Y CA -0.208 57.804 58.100 -0.147 0.000 1.140 213 Y CB 0.965 39.333 38.460 -0.153 0.000 1.173 213 Y HN 0.656 nan 8.280 nan 0.000 0.486 214 Q N 6.137 125.655 119.800 -0.470 0.000 2.316 214 Q HA 0.280 4.619 4.340 -0.001 0.000 0.264 214 Q C 0.764 176.469 176.000 -0.492 0.000 0.987 214 Q CA -0.894 54.676 55.803 -0.388 0.000 0.852 214 Q CB 2.067 30.681 28.738 -0.208 0.000 1.287 214 Q HN 0.895 nan 8.270 nan 0.000 0.448 215 R N 0.243 120.582 120.500 -0.269 0.000 2.189 215 R HA -0.030 4.310 4.340 -0.001 0.000 0.223 215 R C 0.170 176.498 176.300 0.046 0.000 1.092 215 R CA 1.117 57.208 56.100 -0.016 0.000 0.989 215 R CB 0.172 30.535 30.300 0.105 0.000 0.876 215 R HN 0.465 nan 8.270 nan 0.000 0.457 216 S N -1.333 114.402 115.700 0.058 0.000 2.537 216 S HA 0.672 5.141 4.470 -0.001 0.000 0.270 216 S C -0.653 174.063 174.600 0.192 0.000 1.142 216 S CA -0.492 57.833 58.200 0.209 0.000 0.870 216 S CB 2.147 65.561 63.200 0.355 0.000 1.112 216 S HN 0.286 nan 8.310 nan 0.000 0.466 217 G N 0.589 109.443 108.800 0.089 0.000 2.739 217 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 217 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 217 G C -1.656 173.002 174.900 -0.402 0.000 1.478 217 G CA -0.593 44.490 45.100 -0.029 0.000 1.062 217 G HN 0.729 nan 8.290 nan 0.000 0.532 218 D N 3.409 123.685 120.400 -0.206 0.000 2.344 218 D HA 0.105 4.744 4.640 -0.001 0.000 0.253 218 D C 1.581 177.880 176.300 -0.003 0.000 1.255 218 D CA -0.504 53.369 54.000 -0.211 0.000 0.894 218 D CB 0.785 41.739 40.800 0.256 0.000 1.067 218 D HN 0.130 nan 8.370 nan 0.000 0.492 219 M N 2.869 122.444 119.600 -0.041 0.000 2.229 219 M HA 0.023 4.502 4.480 -0.001 0.000 0.264 219 M C 1.936 178.395 176.300 0.265 0.000 1.063 219 M CA 0.890 56.266 55.300 0.127 0.000 1.114 219 M CB -0.908 31.721 32.600 0.049 0.000 1.387 219 M HN 0.517 nan 8.290 nan 0.000 0.420 220 G N -0.249 108.704 108.800 0.255 0.000 2.394 220 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.215 220 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.215 220 G C 1.665 176.652 174.900 0.146 0.000 1.165 220 G CA 0.292 45.522 45.100 0.217 0.000 0.784 220 G HN 0.347 nan 8.290 nan 0.000 0.535 221 L N -0.583 120.733 121.223 0.155 0.000 2.453 221 L HA 0.278 4.617 4.340 -0.001 0.000 0.190 221 L C 3.023 179.978 176.870 0.142 0.000 1.093 221 L CA 0.804 55.708 54.840 0.106 0.000 0.834 221 L CB -0.239 41.870 42.059 0.083 0.000 1.090 221 L HN 0.280 nan 8.230 nan 0.000 0.489 222 G N -0.408 108.493 108.800 0.169 0.000 2.414 222 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 222 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 222 G C 1.526 176.580 174.900 0.257 0.000 1.188 222 G CA 0.875 46.090 45.100 0.192 0.000 0.783 222 G HN 0.119 nan 8.290 nan 0.000 0.537 223 V N 2.337 122.402 119.914 0.252 0.000 2.231 223 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 223 V C 0.412 176.616 176.094 0.183 0.000 1.054 223 V CA 2.532 65.017 62.300 0.308 0.000 1.015 223 V CB -1.291 30.733 31.823 0.335 0.000 0.638 223 V HN 0.291 nan 8.190 nan 0.000 0.444 224 P HA -0.200 nan 4.420 nan 0.000 0.217 224 P C 1.655 178.973 177.300 0.030 0.000 1.148 224 P CA 1.641 64.703 63.100 -0.063 0.000 0.828 224 P CB -0.126 31.524 31.700 -0.083 0.000 0.783 225 F N 0.183 120.124 119.950 -0.014 0.000 2.187 225 F HA -0.065 4.461 4.527 -0.001 0.000 0.295 225 F C 1.830 177.598 175.800 -0.054 0.000 1.091 225 F CA 1.419 59.406 58.000 -0.021 0.000 1.308 225 F CB -0.759 38.246 39.000 0.008 0.000 1.030 225 F HN -0.176 nan 8.300 nan 0.000 0.487 226 N N 0.512 119.322 118.700 0.183 0.000 2.120 226 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 226 N C 1.977 177.395 175.510 -0.153 0.000 1.024 226 N CA 1.702 54.800 53.050 0.080 0.000 0.852 226 N CB -0.179 38.417 38.487 0.181 0.000 1.003 226 N HN 0.265 nan 8.380 nan 0.000 0.424 227 I N 0.694 121.132 120.570 -0.220 0.000 2.163 227 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 227 I C 2.246 177.988 176.117 -0.624 0.000 1.085 227 I CA 1.108 62.160 61.300 -0.413 0.000 1.347 227 I CB -0.344 37.441 38.000 -0.358 0.000 1.044 227 I HN 0.211 nan 8.210 nan 0.000 0.408 228 A N -0.767 121.789 122.820 -0.440 0.000 2.014 228 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 228 A C 2.439 179.853 177.584 -0.283 0.000 1.163 228 A CA 1.852 53.681 52.037 -0.347 0.000 0.652 228 A CB -0.460 18.464 19.000 -0.126 0.000 0.808 228 A HN 0.405 nan 8.150 nan 0.000 0.449 229 S N -1.728 113.717 115.700 -0.425 0.000 2.348 229 S HA -0.091 4.378 4.470 -0.001 0.000 0.219 229 S C 1.870 176.194 174.600 -0.461 0.000 1.033 229 S CA 1.113 59.030 58.200 -0.471 0.000 0.974 229 S CB -0.491 62.412 63.200 -0.495 0.000 0.868 229 S HN 0.586 nan 8.310 nan 0.000 0.459 230 Y N 1.692 121.729 120.300 -0.438 0.000 2.293 230 Y HA 0.109 4.659 4.550 -0.001 0.000 0.291 230 Y C 2.626 178.229 175.900 -0.495 0.000 1.137 230 Y CA 0.846 58.691 58.100 -0.424 0.000 1.202 230 Y CB -0.481 37.703 38.460 -0.461 0.000 0.990 230 Y HN 0.394 nan 8.280 nan 0.000 0.537 231 A N -0.445 122.006 122.820 -0.614 0.000 1.930 231 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 231 A C 2.096 179.739 177.584 0.098 0.000 1.175 231 A CA 1.418 53.214 52.037 -0.402 0.000 0.627 231 A CB -0.865 17.629 19.000 -0.844 0.000 0.815 231 A HN 0.413 nan 8.150 nan 0.000 0.443 232 L N -0.662 120.631 121.223 0.116 0.000 2.027 232 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 232 L C 2.182 179.044 176.870 -0.012 0.000 1.074 232 L CA 1.964 56.862 54.840 0.097 0.000 0.745 232 L CB -0.783 41.202 42.059 -0.123 0.000 0.898 232 L HN 0.314 nan 8.230 nan 0.000 0.433 233 L N -0.637 120.535 121.223 -0.084 0.000 2.042 233 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 233 L C 2.325 179.261 176.870 0.111 0.000 1.076 233 L CA 2.514 57.332 54.840 -0.036 0.000 0.749 233 L CB -1.184 40.829 42.059 -0.076 0.000 0.893 233 L HN 0.366 nan 8.230 nan 0.000 0.432 234 T N -1.406 113.285 114.554 0.228 0.000 2.684 234 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 234 T C 1.725 176.558 174.700 0.222 0.000 1.036 234 T CA 2.055 64.341 62.100 0.310 0.000 1.148 234 T CB -0.566 68.509 68.868 0.344 0.000 0.863 234 T HN 0.395 nan 8.240 nan 0.000 0.436 235 Y N 0.872 121.238 120.300 0.110 0.000 2.207 235 Y HA -0.122 4.427 4.550 -0.001 0.000 0.287 235 Y C 2.592 178.545 175.900 0.089 0.000 1.156 235 Y CA 1.149 59.318 58.100 0.115 0.000 1.182 235 Y CB -0.368 38.168 38.460 0.127 0.000 0.979 235 Y HN 0.164 nan 8.280 nan 0.000 0.521 236 M N -0.763 118.922 119.600 0.142 0.000 2.086 236 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 236 M C 2.030 178.446 176.300 0.193 0.000 1.067 236 M CA 1.796 57.072 55.300 -0.041 0.000 1.116 236 M CB -0.419 31.993 32.600 -0.313 0.000 1.348 236 M HN 0.242 nan 8.290 nan 0.000 0.407 237 I N -0.140 120.485 120.570 0.091 0.000 2.252 237 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 237 I C 2.695 178.837 176.117 0.041 0.000 1.102 237 I CA 1.009 62.325 61.300 0.028 0.000 1.385 237 I CB -0.598 37.282 38.000 -0.200 0.000 1.064 237 I HN 0.247 nan 8.210 nan 0.000 0.414 238 A N 0.258 123.108 122.820 0.050 0.000 1.908 238 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 238 A C 2.365 180.005 177.584 0.093 0.000 1.181 238 A CA 1.946 54.004 52.037 0.035 0.000 0.627 238 A CB -1.108 17.889 19.000 -0.004 0.000 0.818 238 A HN 0.537 nan 8.150 nan 0.000 0.445 239 H N 0.746 119.871 119.070 0.092 0.000 2.353 239 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 239 H C 1.943 177.338 175.328 0.111 0.000 1.090 239 H CA 1.939 58.066 56.048 0.132 0.000 1.327 239 H CB -0.165 29.752 29.762 0.258 0.000 1.383 239 H HN 0.623 nan 8.280 nan 0.000 0.508 240 I N 0.056 120.771 120.570 0.240 0.000 2.761 240 I HA -0.043 4.126 4.170 -0.001 0.000 0.261 240 I C 1.611 177.726 176.117 -0.003 0.000 1.198 240 I CA 1.434 62.800 61.300 0.111 0.000 1.482 240 I CB -0.322 37.775 38.000 0.162 0.000 1.100 240 I HN 0.126 nan 8.210 nan 0.000 0.445 241 T N -2.148 112.400 114.554 -0.009 0.000 3.145 241 T HA 0.422 4.771 4.350 -0.001 0.000 0.255 241 T C 1.463 176.133 174.700 -0.050 0.000 1.039 241 T CA 0.200 62.278 62.100 -0.038 0.000 0.928 241 T CB -0.009 68.830 68.868 -0.048 0.000 1.029 241 T HN 0.650 nan 8.240 nan 0.000 0.554 242 G N 1.398 110.156 108.800 -0.069 0.000 2.225 242 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.267 242 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.267 242 G C -0.090 174.779 174.900 -0.051 0.000 1.024 242 G CA 0.548 45.602 45.100 -0.076 0.000 0.784 242 G HN 0.636 nan 8.290 nan 0.000 0.507 243 L N -1.278 119.922 121.223 -0.038 0.000 2.335 243 L HA 0.680 5.019 4.340 -0.001 0.000 0.268 243 L C 0.388 177.239 176.870 -0.032 0.000 1.016 243 L CA -1.255 53.567 54.840 -0.030 0.000 0.805 243 L CB 1.086 43.131 42.059 -0.023 0.000 1.311 243 L HN -0.158 nan 8.230 nan 0.000 0.456 244 K N 0.969 121.349 120.400 -0.034 0.000 2.164 244 K HA 0.448 4.767 4.320 -0.001 0.000 0.258 244 K C -2.468 174.082 176.600 -0.084 0.000 0.951 244 K CA -2.123 54.129 56.287 -0.058 0.000 0.844 244 K CB 1.530 34.009 32.500 -0.035 0.000 1.099 244 K HN 0.117 nan 8.250 nan 0.000 0.435 245 P HA 0.041 nan 4.420 nan 0.000 0.268 245 P C 0.174 177.437 177.300 -0.061 0.000 1.205 245 P CA 0.129 63.108 63.100 -0.203 0.000 0.771 245 P CB 0.814 32.155 31.700 -0.598 0.000 0.858 246 G N 1.951 110.767 108.800 0.027 0.000 2.508 246 G HA2 0.144 4.104 3.960 -0.001 0.000 0.217 246 G HA3 0.144 4.104 3.960 -0.001 0.000 0.217 246 G C -0.543 174.402 174.900 0.075 0.000 2.004 246 G CA 0.060 45.194 45.100 0.056 0.000 0.750 246 G HN 0.398 nan 8.290 nan 0.000 0.730 247 D N -0.443 120.011 120.400 0.090 0.000 2.269 247 D HA 0.486 5.126 4.640 -0.001 0.000 0.244 247 D C -1.616 174.780 176.300 0.160 0.000 0.992 247 D CA -0.327 53.730 54.000 0.094 0.000 0.894 247 D CB 2.679 43.490 40.800 0.018 0.000 1.248 247 D HN 0.063 nan 8.370 nan 0.000 0.468 248 F N 1.711 121.685 119.950 0.040 0.000 2.426 248 F HA 0.490 5.016 4.527 -0.001 0.000 0.348 248 F C -1.208 174.636 175.800 0.073 0.000 1.124 248 F CA -0.795 57.226 58.000 0.036 0.000 1.008 248 F CB 0.600 39.608 39.000 0.013 0.000 1.139 248 F HN 0.104 nan 8.300 nan 0.000 0.452 249 I N 6.158 126.256 120.570 -0.786 0.000 2.362 249 I HA 0.272 4.442 4.170 -0.001 0.000 0.289 249 I C -0.668 174.934 176.117 -0.858 0.000 0.994 249 I CA -0.342 60.599 61.300 -0.598 0.000 1.158 249 I CB 1.516 39.309 38.000 -0.345 0.000 1.315 249 I HN 0.601 nan 8.210 nan 0.000 0.451 250 H N 4.814 123.480 119.070 -0.673 0.000 2.504 250 H HA 0.550 5.106 4.556 -0.001 0.000 0.322 250 H C -0.989 174.187 175.328 -0.254 0.000 1.055 250 H CA -0.484 55.299 56.048 -0.441 0.000 1.231 250 H CB 1.006 30.692 29.762 -0.127 0.000 1.417 250 H HN 0.555 nan 8.280 nan 0.000 0.472 251 T N 5.571 120.042 114.554 -0.138 0.000 2.885 251 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 251 T C -1.091 173.321 174.700 -0.481 0.000 1.019 251 T CA -0.672 61.263 62.100 -0.276 0.000 1.010 251 T CB 1.321 70.109 68.868 -0.132 0.000 1.022 251 T HN 0.233 nan 8.240 nan 0.000 0.466 252 L N 1.283 122.185 121.223 -0.536 0.000 2.393 252 L HA 0.695 5.034 4.340 -0.001 0.000 0.260 252 L C 0.986 177.507 176.870 -0.581 0.000 1.002 252 L CA -0.256 54.237 54.840 -0.577 0.000 0.818 252 L CB 1.701 43.519 42.059 -0.402 0.000 1.369 252 L HN 0.796 nan 8.230 nan 0.000 0.412 253 G N 0.135 108.619 108.800 -0.526 0.000 2.751 253 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.187 253 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.187 253 G C -0.233 174.697 174.900 0.050 0.000 1.733 253 G CA 0.081 45.045 45.100 -0.226 0.000 0.898 253 G HN 0.587 nan 8.290 nan 0.000 0.408 254 D N 1.687 122.271 120.400 0.307 0.000 2.402 254 D HA 0.438 5.077 4.640 -0.001 0.000 0.235 254 D C 0.085 176.524 176.300 0.232 0.000 1.226 254 D CA -0.245 53.950 54.000 0.326 0.000 0.918 254 D CB 0.455 41.418 40.800 0.271 0.000 1.043 254 D HN 0.311 nan 8.370 nan 0.000 0.506 255 A N 5.558 128.440 122.820 0.102 0.000 2.309 255 A HA 0.451 4.770 4.320 -0.001 0.000 0.290 255 A C -0.130 177.468 177.584 0.023 0.000 1.206 255 A CA -0.443 51.583 52.037 -0.019 0.000 0.850 255 A CB 0.275 19.239 19.000 -0.060 0.000 1.118 255 A HN 0.742 nan 8.150 nan 0.000 0.523 256 H N 0.619 119.672 119.070 -0.028 0.000 2.961 256 H HA 0.660 5.216 4.556 -0.001 0.000 0.371 256 H C -1.843 173.432 175.328 -0.089 0.000 1.190 256 H CA -1.157 54.835 56.048 -0.093 0.000 1.138 256 H CB 1.265 30.917 29.762 -0.183 0.000 1.816 256 H HN 0.411 nan 8.280 nan 0.000 0.551 257 I N 2.559 123.124 120.570 -0.007 0.000 2.389 257 I HA 0.158 4.327 4.170 -0.001 0.000 0.288 257 I C -0.617 175.464 176.117 -0.060 0.000 0.999 257 I CA -0.820 60.491 61.300 0.017 0.000 1.129 257 I CB 1.157 39.179 38.000 0.037 0.000 1.288 257 I HN 0.450 nan 8.210 nan 0.000 0.444 258 Y N 5.471 125.800 120.300 0.049 0.000 2.511 258 Y HA -0.029 4.520 4.550 -0.001 0.000 0.332 258 Y C 1.139 176.949 175.900 -0.150 0.000 1.177 258 Y CA -0.211 57.803 58.100 -0.144 0.000 1.422 258 Y CB 0.632 38.824 38.460 -0.448 0.000 1.271 258 Y HN 0.502 nan 8.280 nan 0.000 0.550 259 L N 2.534 123.790 121.223 0.054 0.000 2.089 259 L HA -0.312 4.027 4.340 -0.001 0.000 0.213 259 L C 1.775 178.668 176.870 0.038 0.000 1.079 259 L CA 1.580 56.440 54.840 0.034 0.000 0.758 259 L CB -0.854 41.224 42.059 0.031 0.000 0.891 259 L HN 0.675 nan 8.230 nan 0.000 0.433 260 N N -1.212 117.494 118.700 0.010 0.000 2.443 260 N HA -0.148 4.592 4.740 -0.001 0.000 0.184 260 N C 1.476 177.094 175.510 0.180 0.000 1.037 260 N CA 0.945 54.022 53.050 0.045 0.000 0.896 260 N CB -0.209 38.269 38.487 -0.014 0.000 0.959 260 N HN 0.607 nan 8.380 nan 0.000 0.442 261 H N -1.411 117.728 119.070 0.116 0.000 2.622 261 H HA 0.263 4.818 4.556 -0.001 0.000 0.269 261 H C 1.616 176.987 175.328 0.072 0.000 0.977 261 H CA -0.336 55.773 56.048 0.102 0.000 1.179 261 H CB 0.719 30.567 29.762 0.144 0.000 1.458 261 H HN 0.121 nan 8.280 nan 0.000 0.531 262 I N 0.999 121.668 120.570 0.166 0.000 2.151 262 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 262 I C 2.314 178.477 176.117 0.076 0.000 1.080 262 I CA 1.486 62.842 61.300 0.095 0.000 1.339 262 I CB 0.012 38.047 38.000 0.057 0.000 1.039 262 I HN 0.237 nan 8.210 nan 0.000 0.409 263 E N 0.455 120.700 120.200 0.075 0.000 2.072 263 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 263 E C -0.637 175.993 176.600 0.050 0.000 0.982 263 E CA 1.217 57.648 56.400 0.052 0.000 0.803 263 E CB -0.972 28.755 29.700 0.044 0.000 0.755 263 E HN 0.354 nan 8.360 nan 0.000 0.453 264 P HA -0.106 nan 4.420 nan 0.000 0.220 264 P C 1.080 178.407 177.300 0.045 0.000 1.148 264 P CA 0.982 64.110 63.100 0.047 0.000 0.803 264 P CB 0.073 31.799 31.700 0.044 0.000 0.782 265 L N -0.578 120.682 121.223 0.062 0.000 2.109 265 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 265 L C 2.425 179.309 176.870 0.024 0.000 1.086 265 L CA 1.363 56.234 54.840 0.052 0.000 0.760 265 L CB -0.638 41.461 42.059 0.066 0.000 0.910 265 L HN -0.091 nan 8.230 nan 0.000 0.437 266 K N 0.246 120.658 120.400 0.020 0.000 2.089 266 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 266 K C 1.995 178.594 176.600 -0.001 0.000 1.048 266 K CA 1.593 57.883 56.287 0.005 0.000 0.926 266 K CB -0.306 32.199 32.500 0.008 0.000 0.714 266 K HN 0.288 nan 8.250 nan 0.000 0.448 267 I N 0.764 121.337 120.570 0.004 0.000 2.286 267 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 267 I C 2.769 178.873 176.117 -0.022 0.000 1.104 267 I CA 0.909 62.205 61.300 -0.007 0.000 1.397 267 I CB -0.199 37.801 38.000 0.000 0.000 1.072 267 I HN 0.217 nan 8.210 nan 0.000 0.417 268 Q N 1.145 120.942 119.800 -0.005 0.000 2.152 268 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 268 Q C 2.324 178.305 176.000 -0.033 0.000 0.985 268 Q CA 1.710 57.508 55.803 -0.009 0.000 0.863 268 Q CB -0.132 28.636 28.738 0.051 0.000 0.904 268 Q HN 0.521 nan 8.270 nan 0.000 0.422 269 L N 0.474 121.684 121.223 -0.021 0.000 2.261 269 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 269 L C 1.939 178.780 176.870 -0.048 0.000 1.114 269 L CA 0.739 55.560 54.840 -0.031 0.000 0.777 269 L CB -0.241 41.800 42.059 -0.029 0.000 0.910 269 L HN 0.290 nan 8.230 nan 0.000 0.440 270 Q N -0.065 119.701 119.800 -0.057 0.000 2.403 270 Q HA 0.112 4.451 4.340 -0.001 0.000 0.203 270 Q C 0.277 176.215 176.000 -0.105 0.000 0.932 270 Q CA 0.378 56.145 55.803 -0.061 0.000 0.945 270 Q CB 0.033 28.745 28.738 -0.043 0.000 1.045 270 Q HN 0.468 nan 8.270 nan 0.000 0.511 271 R N 0.689 121.084 120.500 -0.175 0.000 2.457 271 R HA 0.344 4.684 4.340 -0.001 0.000 0.284 271 R C 0.058 176.215 176.300 -0.238 0.000 1.024 271 R CA -0.351 55.537 56.100 -0.354 0.000 1.025 271 R CB 1.228 31.079 30.300 -0.748 0.000 1.063 271 R HN 0.011 nan 8.270 nan 0.000 0.493 272 E N 2.956 123.063 120.200 -0.155 0.000 2.156 272 E HA 0.257 4.607 4.350 -0.001 0.000 0.279 272 E C -2.293 174.317 176.600 0.017 0.000 0.965 272 E CA -2.317 54.056 56.400 -0.045 0.000 0.789 272 E CB 1.381 31.083 29.700 0.003 0.000 1.098 272 E HN 0.229 nan 8.360 nan 0.000 0.397 273 P HA 0.021 nan 4.420 nan 0.000 0.266 273 P C -0.916 176.217 177.300 -0.279 0.000 1.195 273 P CA 0.148 63.037 63.100 -0.353 0.000 0.768 273 P CB 0.559 31.694 31.700 -0.942 0.000 0.838 274 R N 3.657 124.063 120.500 -0.155 0.000 2.643 274 R HA 0.496 4.836 4.340 -0.001 0.000 0.272 274 R C -2.235 174.128 176.300 0.105 0.000 0.995 274 R CA -2.166 53.909 56.100 -0.042 0.000 1.032 274 R CB -0.436 29.843 30.300 -0.036 0.000 1.126 274 R HN 0.303 nan 8.270 nan 0.000 0.505 275 P HA -0.141 nan 4.420 nan 0.000 0.263 275 P C -0.606 176.818 177.300 0.206 0.000 1.168 275 P CA 0.625 63.819 63.100 0.157 0.000 0.759 275 P CB 0.254 32.015 31.700 0.103 0.000 0.782 276 F N 4.993 125.031 119.950 0.146 0.000 2.545 276 F HA 0.124 4.650 4.527 -0.001 0.000 0.348 276 F C -1.065 174.796 175.800 0.100 0.000 1.163 276 F CA -1.632 56.439 58.000 0.119 0.000 1.331 276 F CB -0.881 38.120 39.000 0.002 0.000 1.138 276 F HN 0.319 nan 8.300 nan 0.000 0.602 277 P HA 0.194 nan 4.420 nan 0.000 0.289 277 P C -1.196 176.141 177.300 0.061 0.000 1.299 277 P CA -0.489 62.693 63.100 0.137 0.000 0.766 277 P CB 0.972 32.684 31.700 0.020 0.000 1.226 278 K N -0.698 119.688 120.400 -0.024 0.000 2.208 278 K HA 0.583 4.902 4.320 -0.001 0.000 0.247 278 K C -0.806 175.655 176.600 -0.232 0.000 0.953 278 K CA -0.899 55.359 56.287 -0.048 0.000 0.837 278 K CB 1.151 33.652 32.500 0.002 0.000 1.131 278 K HN 0.237 nan 8.250 nan 0.000 0.431 279 L N 1.884 122.929 121.223 -0.296 0.000 2.341 279 L HA 0.471 4.810 4.340 -0.001 0.000 0.278 279 L C -1.063 175.691 176.870 -0.192 0.000 1.005 279 L CA -0.264 54.270 54.840 -0.511 0.000 0.818 279 L CB 1.492 42.900 42.059 -1.085 0.000 1.259 279 L HN 0.610 nan 8.230 nan 0.000 0.418 280 R N 5.475 125.896 120.500 -0.131 0.000 2.513 280 R HA 0.646 4.985 4.340 -0.001 0.000 0.301 280 R C -1.517 174.761 176.300 -0.038 0.000 0.968 280 R CA -0.549 55.534 56.100 -0.028 0.000 0.872 280 R CB 1.126 31.408 30.300 -0.030 0.000 1.177 280 R HN 0.764 nan 8.270 nan 0.000 0.444 281 I N 6.496 127.046 120.570 -0.032 0.000 2.331 281 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 281 I C 0.752 176.786 176.117 -0.138 0.000 0.998 281 I CA -0.447 60.738 61.300 -0.191 0.000 1.267 281 I CB 1.743 39.581 38.000 -0.269 0.000 1.386 281 I HN 0.706 nan 8.210 nan 0.000 0.476 282 L N 5.698 126.812 121.223 -0.181 0.000 2.585 282 L HA 0.275 4.614 4.340 -0.001 0.000 0.226 282 L C 0.896 177.732 176.870 -0.056 0.000 1.113 282 L CA 0.329 55.116 54.840 -0.088 0.000 0.876 282 L CB -0.035 41.976 42.059 -0.081 0.000 1.072 282 L HN 0.550 nan 8.230 nan 0.000 0.468 283 R N 0.148 120.606 120.500 -0.069 0.000 2.771 283 R HA 0.325 4.664 4.340 -0.001 0.000 0.274 283 R C -0.844 175.481 176.300 0.041 0.000 0.987 283 R CA -0.797 55.284 56.100 -0.031 0.000 0.908 283 R CB 2.444 32.700 30.300 -0.072 0.000 1.213 283 R HN -0.187 nan 8.270 nan 0.000 0.468 284 K N 1.992 122.437 120.400 0.076 0.000 2.349 284 K HA 0.229 4.549 4.320 -0.001 0.000 0.288 284 K C -0.897 175.761 176.600 0.098 0.000 1.058 284 K CA -0.177 56.203 56.287 0.154 0.000 0.953 284 K CB 0.793 33.318 32.500 0.041 0.000 0.997 284 K HN 0.210 nan 8.250 nan 0.000 0.477 285 V N 4.475 124.542 119.914 0.254 0.000 2.513 285 V HA 0.160 4.279 4.120 -0.001 0.000 0.299 285 V C 0.678 176.714 176.094 -0.096 0.000 1.035 285 V CA -0.571 61.656 62.300 -0.122 0.000 0.889 285 V CB 1.605 32.998 31.823 -0.717 0.000 0.988 285 V HN 0.881 nan 8.190 nan 0.000 0.440 286 E N 1.954 122.065 120.200 -0.148 0.000 2.201 286 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 286 E C -0.071 176.474 176.600 -0.093 0.000 0.957 286 E CA 0.462 56.804 56.400 -0.097 0.000 0.858 286 E CB 0.574 30.228 29.700 -0.076 0.000 0.816 286 E HN 0.472 nan 8.360 nan 0.000 0.475 287 K N 0.255 120.576 120.400 -0.133 0.000 2.375 287 K HA 0.216 4.536 4.320 -0.001 0.000 0.249 287 K C 0.418 176.971 176.600 -0.078 0.000 0.942 287 K CA -0.388 55.855 56.287 -0.073 0.000 0.806 287 K CB 2.137 34.612 32.500 -0.041 0.000 1.227 287 K HN -0.166 nan 8.250 nan 0.000 0.430 288 I N 1.544 122.148 120.570 0.056 0.000 2.248 288 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 288 I C 0.772 177.017 176.117 0.214 0.000 1.107 288 I CA 1.934 63.362 61.300 0.215 0.000 1.373 288 I CB 0.093 38.201 38.000 0.180 0.000 1.055 288 I HN 0.675 nan 8.210 nan 0.000 0.418 289 D N 0.150 120.616 120.400 0.109 0.000 2.363 289 D HA -0.092 4.547 4.640 -0.001 0.000 0.220 289 D C 0.915 177.266 176.300 0.084 0.000 0.994 289 D CA 0.623 54.691 54.000 0.113 0.000 0.890 289 D CB -0.126 40.723 40.800 0.082 0.000 0.906 289 D HN 0.465 nan 8.370 nan 0.000 0.530 290 D N -0.254 120.149 120.400 0.004 0.000 2.339 290 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 290 D C 0.374 176.636 176.300 -0.063 0.000 1.050 290 D CA -0.091 53.874 54.000 -0.058 0.000 0.856 290 D CB 0.053 40.765 40.800 -0.146 0.000 0.922 290 D HN 0.079 nan 8.370 nan 0.000 0.518 291 F N 1.657 121.652 119.950 0.076 0.000 2.471 291 F HA 0.184 4.711 4.527 -0.001 0.000 0.353 291 F C 1.185 177.058 175.800 0.121 0.000 1.113 291 F CA 0.213 58.270 58.000 0.096 0.000 1.262 291 F CB 0.689 39.821 39.000 0.219 0.000 1.146 291 F HN -0.496 nan 8.300 nan 0.000 0.578 292 K N 1.472 122.071 120.400 0.330 0.000 2.375 292 K HA 0.574 4.893 4.320 -0.001 0.000 0.249 292 K C 0.493 177.263 176.600 0.284 0.000 0.942 292 K CA -0.644 55.777 56.287 0.223 0.000 0.806 292 K CB 2.018 34.584 32.500 0.110 0.000 1.227 292 K HN 0.598 nan 8.250 nan 0.000 0.430 293 A N 2.102 125.045 122.820 0.206 0.000 1.958 293 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 293 A C 1.477 179.193 177.584 0.221 0.000 1.178 293 A CA 1.843 53.995 52.037 0.190 0.000 0.642 293 A CB -0.427 18.599 19.000 0.043 0.000 0.816 293 A HN 0.820 nan 8.150 nan 0.000 0.453 294 E N 0.545 120.822 120.200 0.128 0.000 2.515 294 E HA -0.134 4.216 4.350 -0.001 0.000 0.201 294 E C 0.287 176.903 176.600 0.027 0.000 1.071 294 E CA 0.924 57.372 56.400 0.079 0.000 0.880 294 E CB -0.582 29.145 29.700 0.045 0.000 0.828 294 E HN 0.603 nan 8.360 nan 0.000 0.540 295 D N 0.115 120.495 120.400 -0.033 0.000 2.317 295 D HA 0.020 4.659 4.640 -0.001 0.000 0.211 295 D C -0.218 175.805 176.300 -0.461 0.000 0.966 295 D CA 0.433 54.255 54.000 -0.297 0.000 0.876 295 D CB -0.001 40.529 40.800 -0.450 0.000 0.927 295 D HN 0.164 nan 8.370 nan 0.000 0.519 296 F N 0.791 120.750 119.950 0.015 0.000 2.436 296 F HA 0.368 4.895 4.527 -0.001 0.000 0.340 296 F C 0.524 176.330 175.800 0.011 0.000 1.113 296 F CA -0.913 57.084 58.000 -0.004 0.000 1.022 296 F CB 1.533 40.551 39.000 0.030 0.000 1.128 296 F HN -0.391 nan 8.300 nan 0.000 0.466 297 Q N 3.575 123.432 119.800 0.095 0.000 2.310 297 Q HA 0.457 4.796 4.340 -0.001 0.000 0.270 297 Q C -1.335 174.565 176.000 -0.165 0.000 1.025 297 Q CA -0.721 55.084 55.803 0.004 0.000 0.772 297 Q CB 1.473 30.205 28.738 -0.011 0.000 1.253 297 Q HN 0.530 nan 8.270 nan 0.000 0.450 298 I N 4.113 124.506 120.570 -0.295 0.000 2.428 298 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 298 I C 0.198 176.171 176.117 -0.241 0.000 1.019 298 I CA 0.302 61.295 61.300 -0.511 0.000 1.351 298 I CB 1.164 38.630 38.000 -0.890 0.000 1.412 298 I HN 0.780 nan 8.210 nan 0.000 0.513 299 E N 4.287 124.376 120.200 -0.185 0.000 2.340 299 E HA 0.509 4.858 4.350 -0.001 0.000 0.273 299 E C 0.210 176.806 176.600 -0.007 0.000 0.891 299 E CA -0.639 55.722 56.400 -0.064 0.000 0.757 299 E CB 2.003 31.678 29.700 -0.042 0.000 1.231 299 E HN 0.723 nan 8.360 nan 0.000 0.439 300 G N 1.853 110.675 108.800 0.036 0.000 2.249 300 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.273 300 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.273 300 G C -0.751 174.232 174.900 0.138 0.000 1.036 300 G CA 0.660 45.800 45.100 0.067 0.000 0.824 300 G HN 0.514 nan 8.290 nan 0.000 0.504 301 Y N 1.096 121.378 120.300 -0.029 0.000 2.425 301 Y HA 0.528 5.078 4.550 -0.001 0.000 0.347 301 Y C 0.182 176.081 175.900 -0.002 0.000 0.976 301 Y CA -1.948 56.144 58.100 -0.014 0.000 1.190 301 Y CB 0.441 38.866 38.460 -0.058 0.000 1.136 301 Y HN 0.215 nan 8.280 nan 0.000 0.517 302 N N 8.398 126.964 118.700 -0.224 0.000 2.790 302 N HA 0.267 5.006 4.740 -0.001 0.000 0.256 302 N C -2.925 172.348 175.510 -0.395 0.000 1.409 302 N CA -1.334 51.537 53.050 -0.298 0.000 0.799 302 N CB 1.129 39.523 38.487 -0.156 0.000 1.170 302 N HN 0.366 nan 8.380 nan 0.000 0.507 303 P HA 0.110 nan 4.420 nan 0.000 0.277 303 P C -0.370 176.772 177.300 -0.263 0.000 1.271 303 P CA -0.098 62.760 63.100 -0.403 0.000 0.795 303 P CB 1.085 32.480 31.700 -0.508 0.000 1.101 304 H N -0.596 118.416 119.070 -0.096 0.000 2.581 304 H HA 0.232 4.787 4.556 -0.001 0.000 0.369 304 H C -1.770 173.532 175.328 -0.043 0.000 1.351 304 H CA -0.975 55.040 56.048 -0.055 0.000 1.434 304 H CB -0.511 29.237 29.762 -0.024 0.000 1.558 304 H HN 0.286 nan 8.280 nan 0.000 0.608 305 P HA -0.015 nan 4.420 nan 0.000 0.271 305 P C -0.231 177.104 177.300 0.058 0.000 1.233 305 P CA 0.023 63.152 63.100 0.050 0.000 0.789 305 P CB 0.232 31.958 31.700 0.043 0.000 0.951 306 T N 1.721 116.301 114.554 0.042 0.000 2.946 306 T HA 0.163 4.512 4.350 -0.001 0.000 0.311 306 T C 0.492 175.214 174.700 0.037 0.000 1.063 306 T CA 0.481 62.608 62.100 0.045 0.000 1.139 306 T CB -0.322 68.560 68.868 0.023 0.000 0.994 306 T HN 0.165 nan 8.240 nan 0.000 0.547 307 I N 3.224 123.817 120.570 0.039 0.000 2.404 307 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 307 I C 0.343 176.462 176.117 0.003 0.000 0.992 307 I CA -0.965 60.348 61.300 0.023 0.000 1.149 307 I CB 1.419 39.437 38.000 0.030 0.000 1.315 307 I HN 0.283 nan 8.210 nan 0.000 0.446 308 K N 7.725 128.119 120.400 -0.009 0.000 2.262 308 K HA 0.484 4.803 4.320 -0.001 0.000 0.282 308 K C -0.652 175.923 176.600 -0.043 0.000 1.066 308 K CA -0.415 55.857 56.287 -0.025 0.000 0.901 308 K CB 1.379 33.866 32.500 -0.020 0.000 1.089 308 K HN 0.505 nan 8.250 nan 0.000 0.476 309 M N 2.116 121.656 119.600 -0.099 0.000 2.238 309 M HA 0.210 4.689 4.480 -0.001 0.000 0.350 309 M C 0.550 176.811 176.300 -0.065 0.000 1.138 309 M CA -0.743 54.427 55.300 -0.216 0.000 1.040 309 M CB 1.100 33.315 32.600 -0.641 0.000 1.639 309 M HN 0.556 nan 8.290 nan 0.000 0.451 310 E N 0.000 120.270 120.200 0.117 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.492 56.400 0.154 0.000 0.976 310 E CB 0.000 29.807 29.700 0.178 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440